o-Tolylacetic acid

HCID 69519CAS 644-36-0

기본 정보

표준 SMILES: Cc1ccccc1CC(=O)O
InChIKey: RZWGTXHSYZGXKF-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

이름 및 식별자

우선 이름: o-Tolylacetic acid
IUPAC: 2-(2-methylphenyl)acetic acid
영어명: 2-Methylphenylacetic acid
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

o-Tolylacetic acid644-36-02-(2-methylphenyl)acetic acid(2-methylphenyl)acetic acidBenzeneacetic acid, 2-methyl-TJ4YXB9N7P2-Methylbenzeneacetic acidEINECS 211-416-9NSC-16053ACETIC ACID, O-TOLYL-RZWGTXHSYZGXKF-UHFFFAOYSA-DTXSID50214650

이름 더 보기

Ortho Methyl Phenyl Acetic Acido-Tolylacetico-TolylessigsureO-TOLYACETIC ACIDRARECHEM AL BO 0118o-Tolylaceticacid,99%o-ToluicAcid（Assumed）

NSC 16053RefChem:855340DTXCID80137141211-416-9InChI=1/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)2-Methylphenylacetic acid2-(o-tolyl)acetic acid2-Tolylacetic acid

데이터베이스 식별자

CAS: 644-36-0
PubChem CID: 69519
DTXSID: DTXSID50214650
UNII: TJ4YXB9N7P
EC Number: 211-416-9
Nikkaji: J134.782I

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 142

물리화학적 성질

녹는점: 88 · 88-90 °C (lit.)
끓는 점: 211.72 °C · 211.72°C (rough estimate)
밀도: 0.982 · 0.9820 (rough estimate)
굴절률: 1.547 · 1.5470 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 1 · pK1:4.36 (18°C)
색상: 흰색에서 약간 크림색
수용성: 불용성
BRN: 1936952 · 1936952
InChI: InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: RZWGTXHSYZGXKF-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1C
NIST: O-tolylacetic acid(644-36-0)

화학적 성질

white to slightly cream crystalline powder

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 104 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.