2'-Methyl-biphenyl-4-carboxylic acid

HCID 2759815

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5748-43-6
표준 SMILES: Cc1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: NDNIPPKLIDCYGD-UHFFFAOYSA-N
분자식: C14H12O2
평균 분자량: 212.24 g/mol
단동위원소 질량: 212.08372962

이름 및 식별자

우선 이름: 2'-Methyl-biphenyl-4-carboxylic acid
IUPAC: 4-(2-methylphenyl)benzoic acid
영어명: 2'-Methylbiphenyl-4-carboxylic acid
분자식: C14H12O2
분자량: 212.24

이름 및 동의어

2'-Methyl-biphenyl-4-carboxylic acidRefChem:439711672-100-85748-43-64-(2-methylphenyl)benzoic Acid2'-methylbiphenyl-4-carboxylic acid2'-methyl-[1,1'-biphenyl]-4-carboxylic acidMFCD034245914-(o-tolyl)benzoic acid2'-methyl [1,1'-biphenyl]-4-carboxylic acidCHEMBL1058762'-methyl[1,1'-biphenyl]-4-carboxylic acid

이름 더 보기

CHEMBRDG-BB 4400413

2'-methyl-4-biphenylcarboxylic acid2'-Methyl-[1,1'-biphenyl]-4-carboxylicacid4-(2-Tolyl)benzoic acid4-(o-tolyl)-benzoic acid4-(2-methylphenyl)benzoateAKOS BAR-0005SCHEMBL2772423RARECHEM AL BE 1242

데이터베이스 식별자

CAS: 5748-43-6
PubChem CID: 2759815
DTXSID: DTXSID40374919
ChEMBL: CHEMBL105876
EC Number: 672-100-8
Nikkaji: J883.026F

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 173 · 173-175 °C
끓는 점: 364.2 · 364.2±21.0 °C(Predicted)
밀도: 1.3 g/cm3 · 1.30 g/cm3
저장 조건: Store at Room Tem.
산도 계수 (pKa): 4.2 · 4.20±0.10(Predicted)
InChI: InChI=1S/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey: NDNIPPKLIDCYGD-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2C)=CC=C(C(O)=O)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.