2-(3-Cyanophenyl)acetic acid

HCID 1519397

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1878-71-3
표준 SMILES: N#Cc1cccc(CC(=O)O)c1
InChIKey: ZNXMNKGBHYVNNE-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767847

이름 및 식별자

우선 이름: 2-(3-Cyanophenyl)acetic acid
IUPAC: 2-(3-cyanophenyl)acetic acid
영어명: 3-CYANOPHENYLACETIC ACID
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

2-(3-cyanophenyl)acetic AcidRefChem:455465628-562-81878-71-33-Cyanophenylacetic acidBenzeneacetic acid, 3-cyano-(3-cyanophenyl)acetic acidm-Cyanophenylacetic acid3-Cyanobenzeneacetic acidMFCD064110793-cyano phenyl acetic acid2-(3-cyanophenyl)aceticAcid

이름 더 보기

Benzeneaceticacid,3-cyano-2-(3-cyanophenyl)aceticaci(m-Cyanophenyl)acetic acid3-Cyanophenylacetic acid 95%

SCHEMBL335418(3-cyano-phenyl)-acetic acid2-(3-cyanophenyl) acetic acidAKOS010056415Z9821301503-Cyanophenylacetic acid, 95%SCHEMBL27566838DTXSID30364021

데이터베이스 식별자

CAS: 1878-71-3
PubChem CID: 1519397
DTXSID: DTXSID30364021
EC Number: 628-562-8
Nikkaji: J487.387D

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: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 216

물리화학적 성질

녹는점: 113 · 113-117 °C(lit.)
끓는 점: 342.1 · 342.1±17.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 분말 또는 결정성 분말
산도 계수 (pKa): 4.08 · 4.08±0.10(Predicted)
색상: 흰색에서 갈색으로
InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKey: ZNXMNKGBHYVNNE-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(C#N)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)

안전 데이터

wgk: 3
HS 번호: 29269090
risk_code: 22-43
hazard_code: Xn
safety_code: 36/37
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

공급사84 곳

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

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