2-(4-Fluorobenzenesulfonyl)acetonitrile

HCID 565732CAS 32083-66-2

기본 정보

표준 SMILES: N#CCS(=O)(=O)c1ccc(F)cc1
InChIKey: WBXJZTLPEMITJL-UHFFFAOYSA-N
분자식: C8H6FNO2S
평균 분자량: 199.2 g/mol
단동위원소 질량: 199.01032765

이름 및 식별자

우선 이름: 2-(4-Fluorobenzenesulfonyl)acetonitrile
IUPAC: 2-(4-fluorophenyl)sulfonylacetonitrile
영어명: (4-FLUOROBENZENESULFONYL)ACETONITRILE
분자식: C8H6FNO2S
분자량: 199.2

이름 및 동의어

2-(4-fluorobenzenesulfonyl)acetonitrileRefChem:457653670-584-532083-66-2(4-Fluorobenzenesulfonyl)acetonitrile[(4-fluorophenyl)sulfonyl]acetonitrile2-((4-Fluorophenyl)sulfonyl)acetonitrile2-(4-fluorophenyl)sulfonylacetonitrile2-[(4-fluorophenyl)sulfonyl]acetonitrileMFCD00179339(4-fluorobenzenesulphonyl)acetonitrile((4-Fluorophenyl)sulfonyl)acetonitrile

이름 더 보기

AKOS BBS-00002847BUTTPARK 94\04-214-Fluorophenylsulfonylacetonitril4-Fluorophenylsulfonylacetonitrile, 97%

[(4-Fluorophenyl)sulphonyl]acetonitrile2-[(4-fluorophenyl)sulfonyl]ethanenitrileAcetonitrile, [(4-fluorophenyl)sulfonyl]-4-FluorophenylsuMaybridge1_004494SCHEMBL2320786HMS554E06DTXSID80340572

데이터베이스 식별자

CAS: 32083-66-2
PubChem CID: 565732
DTXSID: DTXSID80340572
EC Number: 670-584-5
Nikkaji: J2.649.919D

물성

구조 계산 물성

XLogP: 1
극성 표면적: 66.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 303

물리화학적 성질

녹는점: 87 °C · 87 °C
끓는 점: 390.5 · 390.5±42.0 °C(Predicted)
밀도: 1.37 · 1.370±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
물리적 상태: 결정질 고체
색상: 하얀색

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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. 3 (16.7%)

안전 데이터

ridadr: 3276
HS 번호: 2930909899
risk_code: 36/37/38
hazard_code: T
safety_code: 26-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic

화학 및 산업

응용 분야

용도4-Fluorophenylsulfonylacetonitrile is used to produce 3-(4-fluoro-benzenesulfonyl)-thiophen-2-ylamine with [1,4]dithiane-2,5-diol. It is also used as pharmaceutical intermediates.