CAS 114772-53-1 2-Cyano-4'-methylbiphenyl (HCID 145512)

개요

structure in first source

이름 및 식별자

우선 이름: 2-Cyano-4'-methylbiphenyl
IUPAC: 2-(4-methylphenyl)benzonitrile
영어명: 4'-Methyl-2-cyanobiphenyl
분자식: C14H11N
분자량: 193.24

이름 및 동의어

114772-53-12-Cyano-4'-methylbiphenyl4'-Methylbiphenyl-2-carbonitrileDTXSID0057623O417TI15TADTXCID1031412RefChem:506204422-310-94'-Methyl-2-cyanobiphenyl4'-Methyl-[1,1'-biphenyl]-2-carbonitrile2-(4-methylphenyl)benzonitrile2'-Cyano-4-methylbiphenyl

이름 더 보기

OTBN2MPPCAKOS BAR-1203SartandiphenylSartanbiphenylmethyl diphenyl-2-cyanobiphenyL2-tolylbenzonitrile

2-cyano-4'-methyl biphenyl2-(p-tolyl)benzonitrile[1,1'-Biphenyl]-2-carbonitrile, 4'-methyl-MFCD001518054'-Methyl-2-biphenylcarbonitrileValsartan Impurity 344'-Methyl[1,1'-biphenyl]-2-carbonitrile4\'-Methyl-2-cyanobiphenyl

데이터베이스 식별자

CAS: 114772-53-1
PubChem CID: 145512
DTXSID: DTXSID0057623
ChEMBL: CHEMBL3187557
UNII: O417TI15TA
EC Number: 422-310-9、601-326-1
Nikkaji: J305.971E

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 49 °C · 49 °C
끓는 점: 320 °C · >320°C
밀도: 1 · 1,17 g/cm3
증기압: 0.014 Pa · 0.014Pa at 20℃
인화점: 320 °C · >320°C
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
색상: 미색부터 베이지까지
BRN: 3605954 · 3605954
InChI: InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
InChIKey: ZGQVZLSNEBEHFN-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C)C=C2)=CC=CC=C1C#N
LogP: 3.5 at · 3.5 at 23℃
NIST: 2 · Benzonitrile, 2-(4-methylphenyl)-(114772-53-1)

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 80 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory InformationStatus: Active Update: 22-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/15054

Hazard Classes and Categories · 2건

Acute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 27075000
risk_code: 20/21/22-36/37/38-48/25/62/51/53-22
hazard_code: Xn,Xi
safety_code: 22-26-36/37/39-36/37/45/57-20-36
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4'-Methylbiphenyl-2-carbonitrile is an intermediate in the synthesis of glycogen synthase kinase-3 inhibitors with a selective sting for glycogen synthase kinase 3α.