CAS 1632-84-4 4-(Methylthio)phenyl isocyanate (HCID 2733316)

基本情報

CAS: 1632-84-4
標準SMILES: CSc1ccc(N=C=O)cc1
InChIKey: QNKQBDZVEKZFBN-UHFFFAOYSA-N
分子式: C8H7NOS
平均分子量: 165.21 g/mol
単同位体質量: 165.02483484

名称と識別子

優先名称: 4-(Methylthio)phenyl isocyanate
IUPAC: 1-isocyanato-4-methylsulfanylbenzene
現地名: 4-(メチルチオ)フェニルイソシアナート
英語名: 4-(Methylthio)phenyl isocyanate
分子式: C8H7NOS
分子量: 165.21

名称と別名

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

名称をさらに表示

4-(メチルチオ)フェニルイソシアナートイソシアン酸4-(メチルチオ)フェニルイソシアン酸4‐(メチルチオ)フェニル1-イソシアナト-4-(メチルチオ)ベンゼンイソシアン酸4-(メチルチオ)フェニル, 97%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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.2
極性表面積: 54.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 157

物理化学的性質

沸点: 117 · 117-118 °C8 mm Hg(lit.)
比重(密度): 1.176 g/mL · 1.176 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.606(lit.)
闪点: 220 °F · 220 °F
外見: 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
CAS データベース: 1632 · 1632-84-4(CAS DataBase Reference)

化学的性質

化学的特性clear yellow to orange liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29309099
risk_code: 20/21/22-37/38-41-42
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 23-26-36/37/39-45
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用(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.