2-フルオロ-5-メチル安息香酸

2-Fluoro-5-methylbenzoic acid

HCID 242829

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 321-12-0
標準SMILES: Cc1ccc(F)c(C(=O)O)c1
InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N
分子式: C8H7FO2
平均分子量: 154.14 g/mol
単同位体質量: 154.04300768

名称と識別子

優先名称: 2-Fluoro-5-methylbenzoic acid
IUPAC: 2-fluoro-5-methylbenzoic acid
現地名: 2-フルオロ-5-メチル安息香酸
英語名: 2-Fluoro-5-methylbenzoic acid
分子式: C8H7FO2
分子量: 154.14

名称と別名

2-Fluoro-5-methylbenzoic acid321-12-0DTXSID40287616RefChem:260998DTXCID40238764630-028-4InChI=1/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,112-Fluoro-5-methylbenzoicacid2-Fluoro-5-Methyl-Benzoic Acid6-Fluoro-m-toluic AcidMFCD000928192-Fluoro-5-methyl benzoic acid

名称をさらに表示

2-フルオロ-5-メチル安息香酸6-フルオロ-m-トルイル酸RARECHEM AL BO 13542-Fluoro-5-methylbenzoicAcid>Benzoic acid, 2-fluoro-5-methyl-2-Fluoro-5-Methylbenzoic Acid, 97+%6-Fluoro-m-toluic acid, 3-Carboxy-4-fluorotoluene

2-Fluoro-5-methylbenzoic acid, 99%AC-3976FS-1346SY016924F0426Z732710380NSC51779A5779

データベース識別子

CAS: 321-12-0
PubChem CID: 242829
DTXSID: DTXSID40287616
EC Number: 630-028-4
Nikkaji: J1.410.831I

物性

構造計算による物性

XLogP: 2.7
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: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 160 · 160-162 °C (lit.)
沸点: 259.2 · 259.2±20.0 °C(Predicted)
比重(密度): 1.258 · 1.258±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.34 · 3.34±0.10(Predicted)
色: White to Light yellow
InChI: 1S/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N
SMILES: Cc1ccc(F)c(c1)C(O)=O
CAS データベース: 321 · 321-12-0(CAS DataBase Reference)

化学的性質

化学的特性White powder

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 10 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

一般的な説明2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.