CAS 85953-29-3 Methyl 2-Chloro-4-fluorobenzoate (HCID 2763551)

基本情報

CAS: 85953-29-3
標準SMILES: COC(=O)c1ccc(F)cc1Cl
InChIKey: YZDLPZNWBRBZMZ-UHFFFAOYSA-N
分子式: C8H6ClFO2
平均分子量: 188.58 g/mol
単同位体質量: 188.00403533

名称と識別子

優先名称: Methyl 2-Chloro-4-fluorobenzoate
IUPAC: methyl 2-chloro-4-fluorobenzoate
現地名: 2-クロロ-4-フルオロ安息香酸メチル
英語名: Methyl 2-chloro-4-fluorobenzoate
分子式: C8H6ClFO2
分子量: 188.58

名称と別名

Methyl 2-chloro-4-fluorobenzoate85953-29-3DTXSID30377010RefChem:354184DTXCID40328038642-654-52-chloro-4-fluorobenzoic acid methyl esterMFCD00173937methyl 2-chloro-4-fluorobenzenecarboxylateBENZOIC ACID, 2-CHLORO-4-FLUORO-, METHYL ESTERAKOS005063974PB10114

名称をさらに表示

2-クロロ-4-フルオロ安息香酸メチル2-クロロ-4-フルオロベンゼンカルボン酸メチルRARECHEM AL BF 0289methyl 2-chloro-4-fluorob...Methyl2-chloro-4-fluorobenzoate97%Methyl 2-chloro-4-fluorobenzoate 97%

methyl (2-chloro-4-fluorophenyl)formate1T-1481Methyl2-chloro-4-fluorobenzoatemethyl 2-chloro-4-fluoro-benzoateAM20060393SCHEMBL164411orb3031292methy 2-chloro-4-fluorobenzoate

データベース識別子

CAS: 85953-29-3
PubChem CID: 2763551
DTXSID: DTXSID30377010
EC Number: 642-654-5
Nikkaji: J2.070.415B

物性

構造計算による物性

XLogP: 3.5
極性表面積: 26.3 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: 12
形式電荷: 0
複雑度: 174

物理化学的性質

沸点: 110 °C · 110 °C
比重(密度): 1.314 · 1.314±0.06 g/cm3(Predicted)
屈折率: 1.515 to · 1.5150 to 1.5190
闪点: 103 · 103-105°C/15mm
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Light yellow
InChI: InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
InChIKey: YZDLPZNWBRBZMZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(F)C=C1Cl
CAS データベース: 85953 · 85953-29-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.