4-(메틸티오)벤조니트릴

4-(Methylthio)benzonitrile

HCID 590960CAS 21382-98-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSc1ccc(C#N)cc1
InChIKey: RPVGEEHGKIFQFO-UHFFFAOYSA-N
분자식: C8H7NS
평균 분자량: 149.21 g/mol
단동위원소 질량: 149.02992022

이름 및 식별자

우선 이름: 4-(Methylthio)benzonitrile
IUPAC: 4-methylsulfanylbenzonitrile
현지명: 4-(메틸티오)벤조니트릴
영어명: 4-(Methylthio)benzonitrile
분자식: C8H7NS
분자량: 149.21

이름 및 동의어

4-(Methylthio)benzonitrile21382-98-9DTXSID40343620RefChem:516401DTXCID30294697628-745-24-methylsulfanylbenzonitrile4-(Methylsulfanyl)benzonitrile4-Methylthio benzonitrile4-cyanothioanisoleBenzonitrile, 4-(methylthio)-MFCD00010381

이름 더 보기

4-(메틸티오)벤조니트릴4-(METHYLTHIO)BENZONP-METHYLTHIO BENZONITRILEMethyl 4-cyanophenyl sulfideMethyl(4-cyanophenyl) sulfide4-Cyanophenyl(methyl) sulfide1-Cyano-4-(Methylthio)benzene

4-cyano-thioanisole4-methylsulfanyl-benzonitrileSCHEMBL1145161WAA38298CS-0008336EN300-1853764-methylthiobenzenecarbonitrile1-Cyano-4-(methylthio)benzene; 4-(Methylthio)benzonitrile

데이터베이스 식별자

CAS: 21382-98-9
PubChem CID: 590960
DTXSID: DTXSID40343620
EC Number: 628-745-2
Nikkaji: J267.199I

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 49.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 139

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 61 · 61-63 °C(lit.)
끓는 점: 272 °C · 272 °C(lit.)
밀도: 1.1442 · 1.1442 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
물리적 상태: solid
수용성: 물에 불용성.
BRN: 2079565 · 2079565
InChI: 1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKey: RPVGEEHGKIFQFO-UHFFFAOYSA-N
SMILES: CSc1ccc(cc1)C#N
EPA: 4 · Benzonitrile, 4-(methylthio)- (21382-98-9)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 43 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
ridadr: 3276
HS 번호: 2930909899
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids