3,5-Dimethylbenzoic acid 3,5-二甲基苯甲酸

CAS 499-06-9 MFCD00002525

化学结构图

499-06-9
SMILES: Cc1cc(C)cc(C(=O)O)c1

化学属性

Mol. FormulaC9H10O2
Mol. Weight150.17
Melting Point169-171°C
Density1.422
TSCAYes
Appearance 本品为白色片状结晶，m.p.168～171℃，不溶于水，溶于苯、甲苯。
Boiling Point277.9°C at 760 mmHg

别名和识别编码

Chemical Name3,5-Dimethylbenzoic acid
CAS Number499-06-9
Alfabeta NameDIMETHYLBENZOICACID 35-,
MDL NumberMFCD00002525
Synonym 3,5-Dimethylbenzoic acid {LY} 3,5-Dimethylbenzoic acid {} {LY} 3,5-Dimethylbenzoic acid {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3,5-Dimethylbenzoic acid {} {} {} {} {} {} {} {} {} {}
Beilstein Registry Number1072182
PubChem Substance ID87567324
EC Number207-876-5
Reaxys-RN1072182
Chemical Name Translation3,5-二甲基苯甲酸
Wiswesser Line NotationQVR C1 E1
LabNetwork Molecule IDLN00174861
InChIInChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
Canonical SMILESC1=C(C=C(C=C1C(O)=O)C)C
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分类

  • Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; 1fragment
  • {Chemicalbook} 农药中间体: 杀虫剂中间体: 其他杀虫剂
  • {SNA} Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks

相关文献及参考

  • Beil. 9 ,IV,1806
  • Corp MSDS 1 (1), 1354:B / FT-IR 1 (2), 226:A / FT-IR 2 (2), 2703:B / FT-NMR 1 (2), 1135:C / IR-Spectra (3), 977:B / IR-Spectra (2), 855:H / NMR-Reference 2 (2), 222:D / RegBook 1 (2), 1815:F / Structure Index 1 , 290:A:6 / Vapor Phase 3 , 1331:D
  • Short: II/27B Title: Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes Author: Kumar, M.; Gupta, R. Editor: Gupta, Radha Raman Source: Landolt-Börnstein, New Series Volume: II/27B Year: 2008 Keyword: diamagnetic susceptibility; organic compounds ISBN: 978-3-540-44359-9 (print) ISBN: 978-3-540-45860-9 (online) Internet Resource: doi:10.1007/978-3-540-45860-9 RefComment: VIII, 503 p. With CD-ROM., Hardcover RefComment: Written for: Scientists and researchers in the fields of physics, chemistry, materials science RefComment: Supplement and Revised Editon to II/16 Abstract: The volume II/27 has been divided into three subvolumes according to the classes of compounds: Subvolume A: Diamagnetic susceptibility and magnetic anisotropy of inorganic and organometallic compounds; Subvolume B: Diamagnetic susceptibility of organic compounds, oils, paraffins and polyethylenes; Subvolume C: Diamagnetic susceptibility and magnetic anisotropy of organic compounds. The data presented in this volume are based on the literature survey of the chemical abstracts up to 2005. The calculated values of diamagnetic susceptibility of organic compounds in the present subvolume II/27B are presented along with their experimental values. They have been calculated with the use of structural parameters in structural formula by using different theoretical methods available in the literature.
  • Short: II/27C Title: Diamagnetic Susceptibility and Magnetic Anisotropy of Organic Compounds Author: Kumar, Mahendra; Gupta, Rajni Editor: Gupta, Radha Raman Source: Landolt-Börnstein, New Series Volume: II/27C Year: 2008 Ke

安全信息

Warnings IRRITANT
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
WGK Germany3
GHS Symbol
Signal word Warning
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Hazard Codes Xi
RTECSDG8734030
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S37 Wear suitable gloves 戴适当手套；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 750 mg/kg
TOXIC EFFECTS :
   Behavioral - rigidity (including catalepsy)
   Behavioral - muscle contraction or spasticity
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 11,1020,1968

Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • TCI Shanghai:3,5-二甲基苯甲酸 3,5-Dimethylbenzoic Acid,>;99.0%(T)(499-06-9)
  • 海关编码:29163900
  • 下游产品:甲氧虫酰肼 --> 3,5-二甲基苯甲酰氯
  • 用途一:用于有机合成及农药、医药中间体
  • 图谱信息:3,5-二甲基苯甲酸(499-06-9)核磁图( 1 HNMR) 3,5-二甲基苯甲酸(499-06-9)质谱(MS) 3,5-二甲基苯甲酸(499-06-9)核磁图( 13 CNMR) 3,5-二甲基苯甲酸(499-06-9)红外图谱(IR2) 3,5-二甲基苯甲酸(499-06-9)红外图谱(IR1)
  • 方法一:其制备方法是在氧化反应釜内加入1，3，5-三甲苯和催化剂镍盐，加热到一定温度，通入空气氧化生成产品。
  • 上游原料:氧 --> 均三甲苯
  • Hazard Note:Irritant
  • 用途二:3，5-二甲基苯甲酸是虫酰肼、甲氧虫酰肼杀虫剂的中间体。
  • Alfa Aesar:3,5-二甲基苯甲酸,98+% 3,5-Dimethylbenzoic acid, 98+%(499-06-9)
  • Sigma Aldrich:499-06-9(sigmaaldrich)
  • 3,5-二甲基苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 D0684 3,5-二甲基苯甲酸 3,5-Dimethylbenzoic Acid 250G 4990元 2014/06/02 D0684 3,5-二甲基苯甲酸 3,5-Dimethylbenzoic Acid 25G 983元 2010/06/21 116000250 3,5-二甲基苯甲酸 3,5-Dimethylbenzoic acid 99% 25 GR 872元
  • 用途三:有机合成中间体。
  • MOL 文件:499-06-9.mol
  • Acros Organics:3,5-二甲基苯甲酸 3,5-Dimethylbenzoic acid, 99%(499-06-9)
  • MSDS 信息:3,5-Dimethylbenzoic acid(499-06-9).msds

系列性分类

  1. Analytical & Chromatography 分析化学与色谱
  2. Solvents 溶剂
  3. Solvent by Type - Solvents
  4. Water and Water Solutions - Solvent by Type
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C9 - Carboxylic Acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aromatic acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C8

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