(Phenylthio)acetonitrile

HCID 78891CAS 5219-61-4

기본 정보

표준 SMILES: N#CCSc1ccccc1
InChIKey: QMJWPWCKRKHUNY-UHFFFAOYSA-N
분자식: C8H7NS
평균 분자량: 149.21 g/mol
단동위원소 질량: 149.02992022

이름 및 식별자

우선 이름: (Phenylthio)acetonitrile
IUPAC: 2-phenylsulfanylacetonitrile
영어명: Phenylthioacetonitrile
분자식: C8H7NS
분자량: 149.21

이름 및 동의어

(Phenylthio)acetonitrile2-(Phenylthio)acetonitrilePHENYLTHIOACETONITRILEAcetonitrile, (phenylthio)-QYR5862VFADTXSID10200216RefChem:70204DTXCID10122707226-013-3QMJWPWCKRKHUNY-UHFFFAOYSA-N5219-61-42-phenylsulfanylacetonitrile

이름 더 보기

2-(Phenylthio)cyanomethylphenylsulfide(phenylthio)-acetonitrilPhenylthioacetonitrile,98%(Phenylthio)acetonitrile>Phenyl(cyanomethyl) sulfidePhenylsulfanyl-acetonitrile

PhenylmercaptoacetonitrileCyanomethyl phenyl sulfide2-(phenylsulfanyl)acetonitrileMFCD00019831(phenylsulfanyl)acetonitrileSCHEMBL1931888AKOS000216531EN300-85814

데이터베이스 식별자

CAS: 5219-61-4
PubChem CID: 78891
DTXSID: DTXSID10200216
UNII: QYR5862VFA
EC Number: 226-013-3
Nikkaji: J265.540C

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 49.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 129

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 146 · 146-147 °C14 mm Hg(lit.)
밀도: 1.142 g/mL · 1.142 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.583(lit.)
인화점: 146 · 146-147°C/14mm
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: 투명한 액체
색상: Colorless to Yellow to Green
수용성: 물에 섞이거나 혼합하기 어렵지 않습니다.
BRN: 2042078 · 2042078

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationAcetonitrile, (phenylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk: 3
rtecs: AM1900000
ridadr: 3276
HS 번호: 29309099
risk_code: 22
hazard_code: Xn,T
safety_code: 23-24/25
포장분류: III
위험 등급: 6.1
F 고인화성물질: 13

화학 및 산업

응용 분야 · 1건

용도Applications include, electron-deficient aromatics undergo vicarious nucleophilic substitution (VNS) reactions with the anion. Thus the molecule is equivalent to an acetonitrile anion synthon with thiophenate as the leaving group. For example, in the presence of solid NaOH in DMSO, nitrobenzene gives predominantly 4-nitrophenylacetonitrile, along with some of the 2-isomer.