3-Fluorophenylacetic acid (HCID 67617)

名称と識別子

優先名称: 3-Fluorophenylacetic acid
IUPAC: 2-(3-fluorophenyl)acetic acid
現地名: 3-フルオロフェニル酢酸
英語名: 3-Fluorophenylacetic acid
分子式: C8H7FO2
分子量: 154.14

名称と別名

3-Fluorophenylacetic acidBenzeneacetic acid, 3-fluoro-m-Fluorophenylacetic acid(m-Fluorophenyl)acetic acid3-Fluorophenlacetic acidEINECS 206-360-7NSC 88344DTXSID0059821RefChem:93968DTXCID4038633206-360-7YEAUYVGUXSZCFI-UHFFFAOYSA-N

名称をさらに表示

3-フルオロフェニル酢酸(3-フルオロフェニル)酢酸3-フルオロベンゼン酢酸m-フルオロフェニル酢酸RARECHEM AL BO 01213-FluorophenylaceticBetween the fluorine acid3-fluoro-benzeneaceticaci3-fluoro-benzeneacetic acid3-Fluorophenylaceticacid98%

331-25-92-(3-fluorophenyl)acetic acid(3-fluorophenyl)acetic acidAcetic acid, (m-fluorophenyl)-MFCD000043314CP7BU47LDNSC-883443-Fluorophenyl acetic acid

データベース識別子

CAS: 331-25-9
PubChem CID: 67617
DTXSID: DTXSID0059821
ChEMBL: CHEMBL136104
UNII: 4CP7BU47LD
EC Number: 206-360-7
Nikkaji: J193.761H

物性

構造計算による物性

XLogP: 1.7
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: 11
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 42 · 42-44 °C (lit.)
沸点: 151 °C · 151 °C
比重(密度): 1.185 · 1.1850 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.1 · 4.10±0.10(Predicted)
色: White to Almost white
水溶解度: クロロホルム、メタノールに溶けにくい。水に不溶。
BRN: 775898 · 775898
InChI: InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: YEAUYVGUXSZCFI-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(F)=C1
CAS データベース: 331 · 331-25-9(CAS DataBase Reference)
NISTの化学物質情報: M-fluorophenylacetic acid(331-25-9)
EPAの化学物質情報: 3 · Benzeneacetic acid, 3-fluoro- (331-25-9)

化学的性質

化学的特性White to pale yellow or light beige crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (16.7%): 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 48 reports by companies from 6 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (18.8%)；STOT SE 3 (16.7%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 38-36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, 3-fluoro-: INACTIVE

応用分野

用途有機合成原料。

使用3-Fluorophenylacetic acid has been used as building block to synthesize the pentaamine and bis-heterocyclic libraries. It is also used as a medicine intermediates.