3-Fluorobenzoic Acid (HCID 9968)

概要

3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.

名称と識別子

優先名称: 3-Fluorobenzoic Acid
IUPAC: 3-fluorobenzoic acid
現地名: 3-フルオロ安息香酸
英語名: 3-Fluorobenzoic acid
分子式: C7H5FO2
分子量: 140.11

名称と別名

3-FLUOROBENZOIC ACID455-38-9m-Fluorobenzoic acidBenzoic acid, 3-fluoro-Benzoic acid, m-fluoro-meta-Fluorobenzoic acidELG54JFF34NSC-10320DTXSID4060020CHEBI:20021NSC-176125RefChem:93949

名称をさらに表示

3-フルオロ安息香酸m-フルオロ安息香酸3フルオロ安息香酸3‐フルオロ安息香酸NSC 176125Between acid3-FluorbenzoesureFluorobenzoic aci3-Fluorobenzoi acid3-fluoro-benzoicaciRARECHEM AL BO 0038

DTXCID9040429207-248-0MFCD00002489m-Fluorobenzoic Acid; NSC 10320; NSC 176125;EINECS 207-248-0NSC 103203-Fluoro-Benzoic AcidUNII-ELG54JFF34

データベース識別子

CAS: 455-38-9
PubChem CID: 9968
DTXSID: DTXSID4060020
ChEMBL: CHEMBL302365
ChEBI: CHEBI:20021
UNII: ELG54JFF34
EC Number: 207-248-0
Nikkaji: J47.806G

物性

構造計算による物性

XLogP: 2.2
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: 10
形式電荷: 0
複雑度: 136

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.05

Vapor Pressure0.05 [mmHg]

Physical DescriptionWhite to light yellow powder; [Acros Organics MSDS]

物理化学的性質

融点: 122 · 122-124 °C (lit.)
沸点: 226.1 °C · 226.1°C (rough estimate)
比重(密度): 1.474 · 1.474
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 1.5 g/リットル · 1.5g/リットル
外見: 粉
酸解離定数(Pka): 3.86 · 3.86(at 25℃)
色: 白色～淡黄色
水溶解度: 水に非常に溶けやすい。
BRN: 1906920 · 1906920
InChI: InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey: MXNBDFWNYRNIBH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(F)=C1
CAS データベース: 455 · 455-38-9(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-fluoro-(455-38-9)
EPAの化学物質情報: 3 · Benzoic acid, 3-fluoro- (455-38-9)

化学的性質

化学的特性A white to light yellow crystal powder that poses a significantly acidic nature. It is used as an intermediate in organic synthesis and pharmaceutical intermediates.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 38.5% (37 of 96) of reports.

Warning

H315 (61.5%): 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 96 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information3-Fluorobenzoic Acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [Acros Organics MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (61.5%)

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 29163900
risk_code: 37/38-36/37/38
化審法: (3)-1422
hazard_code: Xi
safety_code: 22-28-24/25-37/39-26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-fluoro-: ACTIVE

応用分野

使用3-Fluorobenzoic Acid (cas# 455-38-9) is a compound useful in organic synthesis.

上流・下流製品情報

上流原料

3-フルオロベンジルアルコール 2,5-ジフルオロ安息香酸 2,3,6-トリフルオロ安息香酸メタノール carbon monoxide 3-フルオロトルエン安息香酸 3-ブロモフルオロベンゼン

下流製品

3-Fluorobenzoylacetonitrile 3-フルオロ安息香酸メチル 3-フルオロベンズアルデヒド 1(2H)-Isoquinolinone,5-fluoro-(9CI)2-ブロモ-3-フルオロ安息香酸臭化物 5-フルオロ-2-ニトロ安息香酸 3-フルオロ-4-ニトロベンズアミド 3‐フルオロ‐2‐メチル安息香酸 Ethyl 5-(3-fluorophenyl)-1,3-oxazole-4-carboxylate

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: 3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.

3-フルオロ安息香酸

基本情報

概要