Benzoic acid, 3-methyl-, methyl ester (HCID 7435)

概要

RN given refers to cpd with methyl group in position 3

名称と識別子

優先名称: Benzoic acid, 3-methyl-, methyl ester
IUPAC: methyl 3-methylbenzoate
現地名: m-トルイル酸メチル
英語名: Methyl 3-methylbenzoate
分子式: C9H10O2
分子量: 150.17

名称と別名

99-36-5METHYL M-TOLUATEMethyl 3-toluateBenzoic acid, 3-methyl-, methyl esterMethyl m-methylbenzoatem-Toluic acid, methyl esterL4Z76VHS8DDTXSID2059196NSC-20004methyl meta-toluateRefChem:815646DTXCID0049105

名称をさらに表示

m-トルイル酸メチル3-メチル安息香酸メチルm-メチル安息香酸メチルRARECHEM AL BF 0073Methylm-toluate,98%Methyl 3-methylbenzoMethyl m-toluate,99%Methyl-m-Toluate 99%3-METHYL METHYLBENZOATE

202-753-2Methyl 3-methylbenzoate3-Methylbenzoic Acid Methyl Estermeta-Toluic acid, methyl estermethyl3-methylbenzoateMFCD00008436Telmisartan Impurity 283-Methyl-benzoic acid methyl ester

データベース識別子

CAS: 99-36-5
PubChem CID: 7435
DTXSID: DTXSID2059196
UNII: L4Z76VHS8D
EC Number: 202-753-2
Nikkaji: J45.107J

物性

構造計算による物性

XLogP: 2.8
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 142

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.77

Vapor Pressure0.16 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

沸点: 113 °C27 · 113 °C27 mm Hg(lit.)
比重(密度): 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.516(lit.)
闪点: 95 °C · 95 °C
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Almost colorless
水溶解度: 水に不溶。
BRN: 2043574 · 2043574
LogP: 2.77 · 2.770
CAS データベース: 99 · 99-36-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-methyl-, methyl ester(99-36-5)
EPAの化学物質情報: 3 · Benzoic acid, 3-methyl-, methyl ester (99-36-5)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21504

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (85.1%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 22-36/37/38
化審法: (3)-1380
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-methyl-, methyl ester: ACTIVE

応用分野 · 1 件

使用Methyl3-methylcyclohexanecarboxylate was prepared by hydrogenation of methyl m-toluate in acetic acid solvent over Adams catalyst. analysis for valproic acid (VA) in serum, for which we use a gas chromatograph equipped with a flame ionization detector, with methyl-m-toluate (MMT) as internal standard.