CAS 621-36-3 m-Tolylacetic acid (HCID 12121)

개요

3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to an acetic acid.

이름 및 식별자

우선 이름: m-Tolylacetic acid
IUPAC: 2-(3-methylphenyl)acetic acid
영어명: 3-Methylphenylacetic acid
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

3-Methylphenylacetic acidm-Tolylacetic acid2-(m-Tolyl)acetic acid2-(3-methylphenyl)acetic acid(3-Methylphenyl)acetic acidBenzeneacetic acid, 3-methyl-3-Methylbenzeneacetic acidAF4FNN5J9FNSC-76090EINECS 210-683-9NSC 76090CHEBI:88356

이름 더 보기

MTAAm-Tolylaceticm-Tolyacetic AcidRARECHEM AL BO 0128M**M-TOLYLACETIC ACIDmeta-tolylacetic acid

GJMPSRSMBJLKKB-UHFFFAOYSA-DTXSID30211147RefChem:800404DTXCID30133638210-683-9InChI=1/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)621-36-33-tolylacetic acid

데이터베이스 식별자

CAS: 621-36-3
PubChem CID: 12121
DTXSID: DTXSID30211147
ChEMBL: CHEMBL136369
ChEBI: CHEBI:88356
UNII: AF4FNN5J9F
EC Number: 210-683-9
Nikkaji: J134.781K

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

실험 및 물리화학적 성질

LogP · 2건

1.95

Melting Point62 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 64 · 64-66 °C(lit.)
끓는 점: 231.72 °C · 231.72°C (rough estimate)
밀도: 1.0858 · 1.0858 (rough estimate)
굴절률: 1.5002 · 1.5002 (estimate)
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 반짝이는 플레이크와 덩어리
산도 계수 (pKa): 4.3 · 4.30±0.10(Predicted)
색상: 무색~황백색
수용성: 물에 용해됩니다.
BRN: 2043549 · 2043549
InChI: InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: GJMPSRSMBJLKKB-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(C)=C1
NIST: m-Tolylacetic acid(621-36-3)

화학적 성질

colorless to off-white shiny flakes and chunks

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

응용 분야

용도m-Tolylacetic acid is used as a reactant in the diastereoselective preparation of arylmethylene-isoindolinones.

상·하류 제품 정보

하류 제품

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group.

화합물 노트

불러오는 중…

m-Tolylacetic acid

기본 정보

개요