CAS 177985-33-0 2-(2-Chloro-5-fluorophenyl)acetic acid (HCID 3535430)

基本情報

CAS: 177985-33-0
標準SMILES: O=C(O)Cc1cc(F)ccc1Cl
InChIKey: VFUKAVLGRHSSPG-UHFFFAOYSA-N
分子式: C8H6ClFO2
平均分子量: 188.58 g/mol
単同位体質量: 188.0040353

名称と識別子

優先名称: 2-(2-Chloro-5-fluorophenyl)acetic acid
IUPAC: 2-(2-chloro-5-fluorophenyl)acetic acid
現地名: 2-クロロ-5-フルオロフェニル酢酸
英語名: 2-Chloro-5-fluorophenylacetic acid
分子式: C8H6ClFO2
分子量: 188.58

名称と別名

2-(2-chloro-5-fluorophenyl)acetic acidRefChem:453566681-591-82-Chloro-5-fluorophenylacetic acid177985-33-0MFCD01016155Benzeneacetic acid, 2-chloro-5-fluoro-2-Chloro-5-fluorobenzeneacetic acid(2-chloro-5-fluorophenyl)acetic acid2-(2-chloro-5-fluoro-phenyl)acetic AcidSCHEMBL151879SCHEMBL31306705

名称をさらに表示

2-クロロ-5-フルオロフェニル酢酸2-CHLORO-5-FLUOROPHENYLACETIC ACID ISO 9001：2015 REACH

DTXSID603934202-Chloro-5-fluorophenylaceticacidVFUKAVLGRHSSPG-UHFFFAOYSA-N2-Chloro-5-fluorophenyl acetic acidCL8756SBB064342AKOS005258410AC-4187

データベース識別子

CAS: 177985-33-0
PubChem CID: 3535430
DTXSID: DTXSID60393420
EC Number: 681-591-8

物性

構造計算による物性

XLogP: 2.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
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

融点: 114 · 114-115°C
沸点: 289.3 ℃ · 289.3℃
比重(密度): 1.417 · 1.417
闪点: 128.8 ℃ · 128.8℃
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.85 · 3.85±0.10(Predicted)
InChI: InChI=1S/C8H6ClFO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: VFUKAVLGRHSSPG-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(F)=CC=C1Cl

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.