2-(3,5-Dimethylphenyl)acetic acid

HCID 4749495CAS 42288-46-0

기본 정보

표준 SMILES: Cc1cc(C)cc(CC(=O)O)c1
InChIKey: HDNBKTWQBJJYPD-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

이름 및 식별자

우선 이름: 2-(3,5-Dimethylphenyl)acetic acid
IUPAC: 2-(3,5-dimethylphenyl)acetic acid
영어명: 3,5-Dimethylphenylacetic acid
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

2-(3,5-dimethylphenyl)acetic acidRefChem:454774670-261-942288-46-03,5-DIMETHYLPHENYLACETIC ACID(3,5-dimethylphenyl)acetic acidMFCD00082776Benzeneacetic acid, 3,5-dimethyl-3,5-Dimethylbenzeneacetic acidSCHEMBL5937713,5-Dimethylphenyl Acetic AcidDTXSID70406313

이름 더 보기

AKOS BC-3170RARECHEM AL BO 05913,5-Dimethylphenylaceticaci2-(3,5-dimethylphenyl)acetate3,5-DIMETHYLPHENYLACETIC ACID 98+%2-(3,5-dimethylphenyl)ethanoic acid

(3,5-dimethyl-phenyl)-acetic acidCK2071(3,5-XYLYL)ACETIC ACIDYSZC2260SCHEMBL1257778SCHEMBL7228085SCHEMBL28324430ALBB-014193

데이터베이스 식별자

CAS: 42288-46-0
PubChem CID: 4749495
DTXSID: DTXSID70406313
EC Number: 670-261-9
Nikkaji: J3.403.671C

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 155

물리화학적 성질

녹는점: 98 · 98-102 °C
끓는 점: 291 · 291.0±9.0 °C(Predicted)
밀도: 1.098 · 1.098±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 4.31 · 4.31±0.10(Predicted)
BRN: 2083903 · 2083903
InChI: 1S/C10H12O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey: HDNBKTWQBJJYPD-UHFFFAOYSA-N
SMILES: Cc1cc(C)cc(CC(O)=O)c1

화학적 성질

white to light beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.