2-フルオロ安息香酸
2-Fluorobenzoic acid
基本情報
- CAS
41406-98-8- 標準SMILES
O=C(O)c1ccccc1F- InChIKey
NSTREUWFTAOOKS-UHFFFAOYSA-N- 分子式
- C7H5FO2
- 平均分子量
- 140.11 g/mol
- 単同位体質量
- 140.02735756
概要
2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
名称と識別子
- 優先名称
- 2-Fluorobenzoic acid
- IUPAC
- 2-fluorobenzoic acid
- 現地名
- 2-フルオロ安息香酸
- 英語名
- 2-Fluorobenzoic acid
- 分子式
- C7H5FO2
- 分子量
- 140.11
名称と別名
2-FLUOROBENZOIC ACID445-29-4o-Fluorobenzoic acidBenzoic acid, 2-fluoro-Benzoic acid, o-fluoro-ortho-Fluorobenzoic acid64UZ32KOO4DTXSID1060001NSC-10319CHEBI:19577RefChem:472615DTXCID5040338
名称をさらに表示
2-フルオロ安息香酸o-フルオロ安息香酸2フルオロ安息香酸2‐フルオロ安息香酸OFBA2-fluorobenzoate2-FLUOROBENZOHYDRAZIDEAdjacent aciduorobenzoic acidAKOS BBS-000038062-Fluorbenzoesure
207-158-1fluorobenzoic acido-FluorbenzoesaeureMFCD00002405o-FluorobenzoateNSC 10319WLN: QVR BF2-Fluorobenzoic acid, 97%
データベース識別子
- CAS
41406-98-8、445-29-4- PubChem CID
- 9935
- DTXSID
DTXSID1060001- ChEMBL
CHEMBL114383- ChEBI
CHEBI:19577- UNII
- 64UZ32KOO4
- EC Number
- 207-158-1
- Nikkaji
- J26.901H
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 37.3 Ų
- 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
LogP1.63
Vapor Pressure0.05 [mmHg]
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 122 · 122-125 °C (lit.)
- 沸点
- 114 °C · 114 °C
- 比重(密度)
- 1 · 1,46 g/cm3
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 7.2 g/リットル · 7.2g/リットル
- 外見
- 結晶性粉末または針
- 酸解離定数(Pka)
- 3.27 · 3.27(at 25℃)
- 色
- 白色～淡黄色
- 水溶解度
- 水にわずかに溶ける。
- BRN
- 971265 · 971265
- InChI
- InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-fluoro-
REACH registered substance: 2-fluorobenzoic acid (EC: 207-158-1)
2-Fluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See o-Chlorobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH0250000
- hs_code
- 29163900
- risk_code
- 37/38-36/37/38
- 化審法
- (3)-1422
- hazard_code
- Xi
- safety_code
- 22-26-28-24/25-37/39-36
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 2-fluoro-: ACTIVE
応用分野
使用2-Fluorobenzoic acid is an intermediate of the fungicide tritriazole and meclofenamic acid.
使用2-Fluorobenzoic acid may be employed in the preparation of zaragozic acid A analogs. It is also used as an organic chemical synthesis intermediate.
調製方法
製造方法The preparation of 2-fluorobenzoic acid is based on anthranilic acid as raw material, adding anhydrous hydrogen fluoride and sodium nitrite in methoxyethyl methyl ether solvent for diazotization, refluxing for 3 hours, and post-processing to obtain the finished product.
純化方法Crystallise the acid from 50% aqueous EtOH, dilute HCl or *C6H6, then purify it by zone melting or vacuum sublimation at 130-140o. [Beilstein 9 H 333. 9 III 1324, 9 IV 950.]
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上流原料
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