(1,1'-Biphenyl)-3-carboxylic acid

HCID 12854CAS 716-76-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc(-c2ccccc2)c1
InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N
분자식: C13H10O2
평균 분자량: 198.22 g/mol
단동위원소 질량: 198.06807956

개요

structure in first source

이름 및 식별자

우선 이름: (1,1'-Biphenyl)-3-carboxylic acid
IUPAC: 3-phenylbenzoic acid
영어명: 3-Biphenylcarboxylic acid
분자식: C13H10O2
분자량: 198.22

이름 및 동의어

Biphenyl-3-carboxylic acid716-76-73-phenylbenzoic acid[1,1'-Biphenyl]-3-carboxylic acid(1,1'-Biphenyl)-3-carboxylic acidNSC-178898NSC-408030W48UX3L48ZDTXSID40221833RefChem:119910DTXCID70144324671-702-8

이름 더 보기

3-Biphenylcarboxylic acid3-Phenylbenzoic acid-3-carboxyLCHEMBRDG-BB 4002957RARECHEM AL BO 0863m-Phenylbenzoic acid3-Biphenylcarboxylicaci3-Biphenylcarboxylic acid,97%

3-BIPHENYLCARBOXYLIC ACIDDiphenyl-3-carboxylic acid1,1'-biphenyl-3-carboxylic acidMFCD000458463-biphenyl carboxylic acidSCHEMBL250880CHEMBL1232341,1'-Biphenyl, 3-carboxy acid

데이터베이스 식별자

CAS: 716-76-7
PubChem CID: 12854
DTXSID: DTXSID40221833
ChEMBL: CHEMBL123234
UNII: W48UX3L48Z
EC Number: 671-702-8
Nikkaji: J55.476F

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 164 · 164-169 °C
끓는 점: 107 °C · 107 °C(Press: 2 Torr)
밀도: 1.185 · 1.185±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 4.14 · 4.14±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 미색부터 베이지까지
수용성: 불용성
InChI: InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKey: XNLWJFYYOIRPIO-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=CC(C(O)=O)=C1

화학적 성질

off-white to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 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 CategoriesAcute Tox. 4 (95.3%)

안전 데이터

wgk: 3
rtecs: TY3100000
ridadr: UN 3077 9 / PGIII
HS 번호: 29163990
risk_code: 36/37/38-51/53-36-22
hazard_code: Xi,Xn
safety_code: 37/39-26-61-53
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도3-Biphenylcarboxylic Acid is a ortho-substituted biphenyl with inhibitory effect on glyceride synthesis. 3-Biphenylcarboxylic Acid is an anlogue of Diflusinal (D445751) and shows allosteric modulatory effects.