4-Cyanophenylacetic acid

HCID 79587CAS 5462-71-5

기본 정보

표준 SMILES: N#Cc1ccc(CC(=O)O)cc1
InChIKey: WEBXRQONNWEETE-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767846

이름 및 식별자

우선 이름: 4-Cyanophenylacetic acid
IUPAC: 2-(4-cyanophenyl)acetic acid
영어명: 4-Cyanophenylacetic acid
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

4-Cyanophenylacetic acid2-(4-cyanophenyl)acetic acid5462-71-5Benzeneacetic acid, 4-cyano-4-Cyanobenzeneacetic acidYJK6AE7K3PNSC-14104EINECS 226-753-7DTXSID00203054NSC 14104RefChem:98657DTXCID00125545

이름 더 보기

4-Cyanophenylacetic acid 97%4-Cyanophenylacetic acid ,98%2-(4-cyanophenyl)ethanoic acid4-Cyanophenylacetic Acid(WX610399)

226-753-7WEBXRQONNWEETE-UHFFFAOYSA-N(4-Cyanophenyl)acetic acid(4-Cyano-phenyl)-acetic acid333406-09-0MFCD06798066(p-Cyanophenyl)acetic acidAcetic acid, (p-cyanophenyl)-

데이터베이스 식별자

CAS: 5462-71-5
PubChem CID: 79587
DTXSID: DTXSID00203054
UNII: YJK6AE7K3P
EC Number: 226-753-7
Nikkaji: J210.527F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 208

물리화학적 성질

녹는점: 150 · 150-154 °C(lit.)
끓는 점: 355.2 · 355.2±25.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 3 · CHCl3, THF, 디옥산에 용해됩니다.
산도 계수 (pKa): 3.93 · 3.93±0.10(Predicted)
물리적 상태: 가루
색상: 흰색에서 옅은 갈색까지
InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKey: WEBXRQONNWEETE-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(C#N)C=C1

화학적 성질

Off-white crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

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

Aggregated GHS information provided per 75 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 (100%)

안전 데이터

wgk: 3
ridadr: UN3439
HS 번호: 29269090
risk_code: 22-36/38
hazard_code: Xn
safety_code: 26
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.It can also be used as a reactant to prepare: 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.