4-(Bromoacetyl)benzonitrile

HCID 98654CAS 20099-89-2

기본 정보

표준 SMILES: N#Cc1ccc(C(=O)CBr)cc1
InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N
분자식: C9H6BrNO
평균 분자량: 224.05 g/mol
단동위원소 질량: 222.96327591

이름 및 식별자

우선 이름: 4-(Bromoacetyl)benzonitrile
IUPAC: 4-(2-bromoacetyl)benzonitrile
영어명: 4-(2-Bromoacetyl)benzonitrile
분자식: C9H6BrNO
분자량: 224.05

이름 및 동의어

4-(2-bromoacetyl)benzonitrile20099-89-24-Cyanophenacyl bromide4-(Bromoacetyl)benzonitrileBenzonitrile, 4-(bromoacetyl)-p-Cyanophenacyl bromideE6T2NP32GCNSC-157569NSC 157569DTXSID00173920RefChem:515294DTXCID2096411

이름 더 보기

4-CyanophenacyLBUTTPARK 41\03-55GSK-3 Inhibitor 5cyanophenacylbromide4-CYANOPHECYL BROMIDE

606-435-82-Bromo-4'-cyanoacetophenoneBenzonitrile, 4-(2-bromoacetyl)-MFCD00052931p-Bromoacetylbenzonitrile4-bromoacetyl benzonitrileSCHEMBL2506882-bromo-4'-cyano-acetophenone

데이터베이스 식별자

CAS: 20099-89-2
PubChem CID: 98654
DTXSID: DTXSID00173920
ChEMBL: CHEMBL1801622
UNII: E6T2NP32GC
EC Number: 606-435-8
Nikkaji: J534.052G

물성

구조 계산 물성

XLogP: 2
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 210

물리화학적 성질

녹는점: 92 · 92-96 °C(lit.)
끓는 점: 342.4 · 342.4±22.0 °C(Predicted)
밀도: 1.56 · 1.56±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
색상: 황백색에서 밝은 노란색까지
BRN: 2087648 · 2087648
InChI: InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(CBr)=O)C=C1

화학적 성질

off-white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 27-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19711

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

안전 데이터

wgk: 3
ridadr: UN 2928 6.1/PG 2
HS 번호: 29269090
risk_code: 20/21/22-34
hazard_code: C
safety_code: 26-27-36/37/39-45
포장분류: II
위험 등급: 6.1
위험 참고 사항: Corrosive
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야

용도4-(2-Bromoacetyl)benzonitrile is useful for the irreversible inhibitory activity of Glycogen synthase kinase 3 (GSK-3). Phenylhalomethylketones can be used in the study of novel GSK-3 inhibitors.

일반 설명2-Bromo-4′-cyanoacetophenone can be synthesized from ethylbenzene via aerobic photooxidation using aqueous HBr.