イソシアン酸2-フルオロ-5-メチルフェニル

2-Fluoro-5-methylphenyl isocyanate

HCID 2733377

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 190774-50-6
標準SMILES: Cc1ccc(F)c(N=C=O)c1
InChIKey: GLSUJZPVKMKUPJ-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334203

名称と識別子

優先名称: 2-Fluoro-5-methylphenyl isocyanate
IUPAC: 1-fluoro-2-isocyanato-4-methylbenzene
現地名: イソシアン酸2-フルオロ-5-メチルフェニル
英語名: 2-Fluoro-5-methylphenyl isocyanate
分子式: C8H6FNO
分子量: 151.14

名称と別名

190774-50-62-Fluoro-5-methylphenyl isocyanateDTXSID90369875RefChem:261001DTXCID40320911626-047-21-fluoro-2-isocyanato-4-methylbenzene2-Fluoro-5-MethylphenylIsocyanateBenzene, 1-fluoro-2-isocyanato-4-methyl-MFCD006730501-FLUORO-2-ISOCYANATO-4-METHYL-BENZENE2-fluoro-5-methylbenzenisocyanate

名称をさらに表示

イソシアン酸2-フルオロ-5-メチルフェニル2-Fluoro-5-methyl isocyanate2-Fluoro-5-methylphenyl isocyanate,99%2-FLUORO-5-METHYLPHENYL ISOCYANATE 99%2-Fluoro-5-methylphenyl isocyanate ,98%2-Fluoro-5-methylphenyl isocyanate, GC 99%Benzene, 1-fluoro-2-isocyanato-4-methyl- (9CI)

SCHEMBL58424SCHEMBL311523492-fluoro-5-methyl-phenylisocyanateGEO-01411SBB064755AKOS0091587261-isocyanato-2-fluoro-5-methyl benzenePS-10285

データベース識別子

CAS: 190774-50-6
PubChem CID: 2733377
DTXSID: DTXSID90369875
EC Number: 626-047-2

物性

構造計算による物性

XLogP: 3.2
極性表面積: 29.4 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: 1
重原子数: 11
形式電荷: 0
複雑度: 177

物理化学的性質

沸点: 192 °C · 192 °C(lit.)
比重(密度): 1.159 g/mL · 1.159 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.511(lit.)
闪点: 185 °F · 185 °F
貯蔵温度: -20 °C · -20°C
外見: liquid
色: Clear, colourless
InChI: 1S/C8H6FNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChIKey: GLSUJZPVKMKUPJ-UHFFFAOYSA-N
SMILES: Cc1ccc(F)c(c1)N=C=O

化学的性質

化学的特性Colorless clear liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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 41 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: 2206
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,C
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 26-36-37/39
hazard_class: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. 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

一般的な説明2-Fluoro-5-methylphenyl isocyanate, also known as 1-fluoro-2-isocyanato-4-methylbenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported.