CAS 42287-94-5 3-(4-Cyanophenyl)-propionic acid (HCID 9361742)

기본 정보

CAS: 42287-94-5
표준 SMILES: N#Cc1ccc(CCC(=O)O)cc1
InChIKey: RHIGOXBTMPLABF-UHFFFAOYSA-N
분자식: C10H9NO2
평균 분자량: 175.18 g/mol
단동위원소 질량: 175.06332853

이름 및 식별자

우선 이름: 3-(4-Cyanophenyl)-propionic acid
IUPAC: 3-(4-cyanophenyl)propanoic acid
현지명: 3-(4-시아노페닐)프로판산
영어명: 3-(4-Cyanophenyl)propanoic acid
분자식: C10H9NO2
분자량: 175.18

이름 및 동의어

3-(4-cyanophenyl)-propionic acidRefChem:492959688-039-53-(4-cyanophenyl)propanoic Acid42287-94-53-(4-cyanophenyl)propionic acid3-(4-Cyano-phenyl)-propionic acidMFCD082348233-(4-cyano-phenyl)propionic AcidDS-13665EN300-24305AB01329844-02

이름 더 보기

3-(4-시아노페닐)프로판산4-Cyanohydrocinnamic acid4-cyanoBenzenepropanoic acid4-Cyanobenzenepropionic acid4-(2-Carboxyethyl)benzonitrileBenzenepropanoic acid,4-cyano-3-(p-Cyanophenyl)propionic acid[p-Cyanophenyl]-3-propanoic acid3-(4-Cyanophenyl)propionicacid,96%

F9995-1104FT-0660004A825838orb3175988SCHEMBL13373873-(4-cyanophenyl)propanoicAcidDTXSID604294303-(p-cyanophenyl)-propionic acid

데이터베이스 식별자

CAS: 42287-94-5
PubChem CID: 9361742
DTXSID: DTXSID60429430
EC Number: 688-039-5
Nikkaji: J1.613.589E

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

물리화학적 성질

녹는점: 138 · 138-143°C
끓는 점: 362.2 · 362.2±25.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 4.5 · 4.50±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey: RHIGOXBTMPLABF-UHFFFAOYSA-N
SMILES: N#Cc1ccc(cc1)CCC(=O)O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (86.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 45 reports by companies from 3 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
HS 번호: 2926907090
risk_code: 20/21/22-22
hazard_code: Xn
safety_code: 36/37
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids