3-(Methoxycarbonyl)-5-methylbenzoic acid

HCID 7210836

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基本情報

CAS: 167299-68-5
標準SMILES: COC(=O)c1cc(C)cc(C(=O)O)c1
InChIKey: DJSIZJKPKTXMII-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: 3-(Methoxycarbonyl)-5-methylbenzoic acid
IUPAC: 3-methoxycarbonyl-5-methylbenzoic acid
英語名: 3-Methoxycarbonyl-5-methylbenzoic acid
分子式: C10H10O4
分子量: 194.18

名称と別名

3-(methoxycarbonyl)-5-methylbenzoic acidRefChem:495383630-301-8167299-68-53-methoxycarbonyl-5-methylbenzoic acid5-Methylisophthalic acid monomethyl esterm-Methyl 5-methylisophthalateMFCD073638031,3-Benzenedicarboxylic acid, 5-methyl-, 1-methyl esterSCHEMBL166126DTXSID90428416DJSIZJKPKTXMII-UHFFFAOYSA-N

名称をさらに表示

3-Methoxycarbonyl-5-methylbenzoicacid98%3-Methoxycarbonyl-5-methylbenzoic acid 98%

SGA29968AKOS006346498AB308043-(methoxycarbonyl)-5-methylbenzoicacidBS-21690DA-18154SY1437103-Methyl-5-[(methyloxy)carbonyl]benzoic acid

データベース識別子

CAS: 167299-68-5
PubChem CID: 7210836
DTXSID: DTXSID90428416
EC Number: 630-301-8

物性

構造計算による物性

XLogP: 2.2
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

融点: 154 · 154-158
沸点: 176 °C · 176 °C(Press: 11 Torr)
比重(密度): 1.243 · 1.243±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
酸解離定数(Pka): 3.9 · 3.90±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.