3-메톡시카르보닐-5-메틸벤조산

3-(Methoxycarbonyl)-5-methylbenzoic acid

HCID 7210836

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 167299-68-5
표준 SMILES: COC(=O)c1cc(C)cc(C(=O)O)c1
InChIKey: DJSIZJKPKTXMII-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: 3-(Methoxycarbonyl)-5-methylbenzoic acid
IUPAC: 3-methoxycarbonyl-5-methylbenzoic acid
현지명: 3-메톡시카르보닐-5-메틸벤조산
영어명: 3-Methoxycarbonyl-5-methylbenzoic acid
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

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

이름 더 보기

3-메톡시카르보닐-5-메틸벤조산3-Methoxycarbonyl-5-methylbenzoicacid98%3-Methoxycarbonyl-5-methylbenzoic acid 98%

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 236

물리화학적 성질

녹는점: 154 · 154-158
끓는 점: 176 °C · 176 °C(Press: 11 Torr)
밀도: 1.243 · 1.243±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
산도 계수 (pKa): 3.9 · 3.90±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.