P-(메틸티오)페닐라세토니트릴

2-(4-(Methylthio)phenyl)acetonitrile

HCID 2760087CAS 38746-92-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSc1ccc(CC#N)cc1
InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N
분자식: C9H9NS
평균 분자량: 163.24 g/mol
단동위원소 질량: 163.04557029

이름 및 식별자

우선 이름: 2-(4-(Methylthio)phenyl)acetonitrile
IUPAC: 2-(4-methylsulfanylphenyl)acetonitrile
현지명: P-(메틸티오)페닐라세토니트릴
영어명: p-(Methylthio)phenylacetonitrile
분자식: C9H9NS
분자량: 163.24

이름 및 동의어

2-(4-(methylthio)phenyl)acetonitrile2-[4-(methylthio)phenyl]acetonitrileRefChem:456538609-576-338746-92-84-(Methylthio)phenylacetonitrileP-(Methylthio)Phenylacetonitrile2-[4-(methylsulfanyl)phenyl]acetonitrile2-(4-methylsulfanylphenyl)acetonitrileBenzeneacetonitrile, 4-(methylthio)-MFCD01310834[4-(methylsulfanyl)phenyl]acetonitrile

이름 더 보기

P-(메틸티오)페닐라세토니트릴Etoricoxib Impurity 804-(Methylthio)phenylacetonitrile(38746-92-8)

4-(methylthio)benzyl cyanidep-methylthiophenylacetonitrileSCHEMBL3272193DTXSID10375019BBPATOFBGJZMJM-UHFFFAOYSA-N2-(4-methylthiophenyl)ethanenitrile4-(Methylthio)phenylacetonitrile,98%AKOS006345694

데이터베이스 식별자

CAS: 38746-92-8
PubChem CID: 2760087
DTXSID: DTXSID10375019
EC Number: 609-576-3
Nikkaji: J336.400C

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 49.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 150

물리화학적 성질

녹는점: 42 · 42-43°C
끓는 점: 120.5 · 120.5-127.5 °C(Press: 1 Torr)
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
InChI: InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N
SMILES: C1(CC#N)=CC=C(SC)C=C1

화학적 성질

White to pale yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.