2-フルオロ-4-ヒドロキシ安息香酸

2-Fluoro-4-hydroxybenzoic Acid

HCID 2783398CAS 65145-13-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(O)cc1F
InChIKey: NXWTWYULZRDBSA-UHFFFAOYSA-N
分子式: C7H5FO3
平均分子量: 156.11 g/mol
単同位体質量: 156.02227224

名称と識別子

優先名称: 2-Fluoro-4-hydroxybenzoic Acid
IUPAC: 2-fluoro-4-hydroxybenzoic acid
現地名: 2-フルオロ-4-ヒドロキシ安息香酸
英語名: 2-Fluoro-4-hydroxybenzoic acid
分子式: C7H5FO3
分子量: 156.11

名称と別名

2-Fluoro-4-hydroxybenzoic Acid65145-13-3DTXSID60382637NXWTWYULZRDBSA-UHFFFAOYSA-RefChem:87075DTXCID40333662613-746-2InChI=1/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)2-fluoro-4-hydroxy-benzoic AcidBenzoic acid, 2-fluoro-4-hydroxy-MFCD01310985SCHEMBL311907

名称をさらに表示

2-フルオロ-4-ヒドロキシ安息香酸RARECHEM AL BO 08144-Carboxy-3-fluorophenol2-Fluoro-4-hydroxybenzoicAcid>Benzoicacid, 2-fluoro-4-hydroxy-

2-fluoro-4-hydroxy benzoic acidAC-3958FS-20352-Fluoro-4-hydroxybenzoic acid, AldrichCPRZ1201620915AM82926FT-06409944-hydroxyfluorobenzoic acid

データベース識別子

CAS: 65145-13-3
PubChem CID: 2783398
DTXSID: DTXSID60382637
ChEMBL: CHEMBL4239687
EC Number: 613-746-2
Nikkaji: J732.582G

物性

構造計算による物性

XLogP: 1.5
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 199 · 199-202
沸点: 334.6 · 334.6±27.0 °C(Predicted)
比重(密度): 1.492 · 1.492±0.06 g/cm3(Predicted)
貯蔵温度: RT, stored under nitrogen
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3 · 3+-.0.10(Predicted)
色: White to Almost white
InChI: 1S/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKey: NXWTWYULZRDBSA-UHFFFAOYSA-N
SMILES: Oc1ccc(C(O)=O)c(F)c1
CAS データベース: 65145 · 65145-13-3(CAS DataBase Reference)

化学的性質

化学的特性Pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 4 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 (25%)

安全データ

wgk: WGK 3
hs_code: 2918290090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2-Fluoro-4-hydroxybenzoic Acid, is a fluorinated building block used for the synthesis of more complex pharmaceutical and biologically active compounds. It is also fluorine substituted 4-hydroxybenzoates, which has been shown to have antioxidant activity.