4-(Methylthio)phenyl isocyanate

HCID 2733316

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1632-84-4
표준 SMILES: CSc1ccc(N=C=O)cc1
InChIKey: QNKQBDZVEKZFBN-UHFFFAOYSA-N
분자식: C8H7NOS
평균 분자량: 165.21 g/mol
단동위원소 질량: 165.02483484

이름 및 식별자

우선 이름: 4-(Methylthio)phenyl isocyanate
IUPAC: 1-isocyanato-4-methylsulfanylbenzene
영어명: 4-(Methylthio)phenyl isocyanate
분자식: C8H7NOS
분자량: 165.21

이름 및 동의어

1632-84-44-(Methylthio)phenyl isocyanate1-isocyanato-4-(methylsulfanyl)benzeneDTXSID20369843RefChem:516404DTXCID80320879626-094-91-isocyanato-4-(methylthio)benzene4-(METHYLTHIO)PHENylisoCYANATE1-isocyanato-4-methylsulfanylbenzeneBenzene, 1-isocyanato-4-(methylthio)-4-METHYLTHIOPHENYL ISOCYANATE

이름 더 보기

4-(Methylthio)phenyl isocyanate,97%4-(Methylthio)phenyl isocyanate 97%4-(Methylthio)phenyl isocyanate, 97% 10GR

1-isocyanato-4-methylsulfanyl-benzene(4-isocyanatophenyl)(methyl)sulfaneMFCD000138784-methylthiobenzenisocyanate4-(Methylsulfanyl)phenyl isocyanatep-methylthiophenylisocyanate4-methylthiophenylisocyanatep-methylthiophenyl isocyanate

데이터베이스 식별자

CAS: 1632-84-4
PubChem CID: 2733316
DTXSID: DTXSID20369843
EC Number: 626-094-9
Nikkaji: J265.462H

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 54.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

물리화학적 성질

끓는 점: 117 · 117-118 °C8 mm Hg(lit.)
밀도: 1.176 g/mL · 1.176 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.606(lit.)
인화점: 220 °F · 220 °F
물리적 상태: liquid
BRN: 1936612 · 1936612
InChI: 1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKey: QNKQBDZVEKZFBN-UHFFFAOYSA-N
SMILES: CSc1ccc(cc1)N=C=O

화학적 성질

clear yellow to orange liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, 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. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29309099
risk_code: 20/21/22-37/38-41-42
hazard_code: Xn
safety_code: 23-26-36/37/39-45
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도(4-Isocyanatophenyl)(methyl)sulfane is a useful research intermediate for various organic synthetic transformations. It is used in the preparation of isocorydine derivatives that exhibits anticancer properties.