3-(Methoxycarbonyl)benzoic acid

HCID 601880CAS 1877-71-0

기본 정보

표준 SMILES: COC(=O)c1cccc(C(=O)O)c1
InChIKey: WMZNGTSLFSJHMZ-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225874

이름 및 식별자

우선 이름: 3-(Methoxycarbonyl)benzoic acid
IUPAC: 3-methoxycarbonylbenzoic acid
영어명: Mono-methyl isophthalate
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

3-(Methoxycarbonyl)benzoic acid1877-71-0DTXSID00345100RefChem:495388DTXCID10296174619-855-1mono-Methyl isophthalateMonomethyl isophthalateMethyl hydrogen isophthalate3-methoxycarbonylbenzoic acidIsophthalic acid monomethyl esterMFCD00029972

이름 더 보기

METHYL M-PHTHALATERARECHEM AL BE 0627IFLAB-BB F2108-0140M-Methyl isophthalateIsophthalic acid 1-methylMonomethylIsophthalate>3-carbomethoxybenzoic acidm-Methyl isophthalate ,98%3-methoxycarbonylbenzoicaci

Isophthalic acid, monomethyl estermethyl 3-carboxybenzoate1,3-Benzenedicarboxylic acid, 1-methyl esterIsophthalic acid, methyl esterSTK501104GS-31781,3-Benzenedicarboxylic acid, monomethyl ester3-(Methoxycarbonyl)benzenecarboxylic acid

데이터베이스 식별자

CAS: 1877-71-0
PubChem CID: 601880
DTXSID: DTXSID00345100
UNII: 2PQ3SEG88M
EC Number: 619-855-1
Nikkaji: J25.884I

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 212

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 194 · 194-196 °C (lit.)
끓는 점: 339.3 · 339.3±25.0 °C(Predicted)
밀도: 1.288 · 1.288±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
산도 계수 (pKa): 3.83 · 3.83±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
BRN: 2048750 · 2048750
InChI: InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey: WMZNGTSLFSJHMZ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC=CC(C(O)=O)=C1

화학적 성질

White to off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 79.3% (23 of 29) of all reports.

Warning

H315 (20.7%): 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 29 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.