4-(Methoxycarbonyl)-3-methylbenzoic acid

HCID 18673003CAS 116934-87-3

基本情報

標準SMILES: COC(=O)c1ccc(C(=O)O)cc1C
InChIKey: HFCRSABBNBNZNG-UHFFFAOYSA-N
分子式: C10H10O4
平均分子量: 194.18 g/mol
単同位体質量: 194.0579088

名称と識別子

優先名称: 4-(Methoxycarbonyl)-3-methylbenzoic acid
IUPAC: 4-methoxycarbonyl-3-methylbenzoic acid
英語名: 4-(Methoxycarbonyl)-3-Methylbenzoic acid
分子式: C10H10O4
分子量: 194.18

名称と別名

4-(methoxycarbonyl)-3-methylbenzoic acid116934-87-3RefChem:516250890-106-02-Methyl-terephthalic acid 1-methyl esterMFCD176765404-methoxycarbonyl-3-methylbenzoic acid4-Methoxycarbonyl-3-methyl-benzoicacid4-methoxycarbonyl-3-methyl-benzoic acidSCHEMBL10181132-methylbenzene-1,4-dicarboxylic acid 1-methyl esterSB30976

名称をさらに表示

4-Methoxycarbonyl-3-methyl-benzoicacid - [B69978]1,4-Benzenedicarboxylic acid, 2-methyl-, 1-methyl ester

SY2358062-Methyl-1,4-benzenedicarboxylic acid 1-methyl esterHFCRSABBNBNZNG-UHFFFAOYSA-NREA93487AKOS0158908644-(methoxycarbonyl)-3-methylbenzoicacid2-methyl-terephthalic acid 1-methylesterBS-18916

データベース識別子

CAS: 116934-87-3
PubChem CID: 18673003
EC Number: 890-106-0
Nikkaji: J1.280.090H

物性

構造計算による物性

XLogP: 1.7
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 236

物理化学的性質

沸点: 333.2 · 333.2±30.0 °C(Predicted)
比重(密度): 1.243 · 1.243±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.84 · 3.84±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.