2,3-ジフルオロ安息香酸

2,3-Difluorobenzoic acid

HCID 370590

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4519-39-5
標準SMILES: O=C(O)c1cccc(F)c1F
InChIKey: JLZVIWSFUPLSOR-UHFFFAOYSA-N
分子式: C7H4F2O2
平均分子量: 158.1 g/mol
単同位体質量: 158.01793581

名称と識別子

優先名称: 2,3-Difluorobenzoic acid
IUPAC: 2,3-difluorobenzoic acid
現地名: 2,3-ジフルオロ安息香酸
英語名: 2,3-Difluorobenzoic acid
分子式: C7H4F2O2
分子量: 158.1

名称と別名

2,3-Difluorobenzoic acid4519-39-5RefChem:81644628-337-4JLZVIWSFUPLSOR-UHFFFAOYSA-NMFCD000102672,3-Difluorobenzoicaciddifluorobenzoic acid2,3-Difluorobenzoic acid, 98%DTXSID90871084AKOS005254889CS-W007697

名称をさらに表示

2,3-ジフルオロ安息香酸2，3‐ジフルオロ安息香酸BUTTPARK 45\01-40CHEMPACIFIC 399312,3-DifluorobenzoicRARECHEM AL BO 0251TIMTEC-BB SBB0066793-Difluorobenzoic acid2,3-DIFLUOROBENZONIC ACID2,3-DifluorobenzoicAcid>2,3-Difluorobenzoicacid,98%

AC-3948PS-8817BP-12438SY012745D2058Z9591436462,3-difluoro-benzoic acid3-Carboxy-1,2-difluorobenzene

データベース識別子

CAS: 4519-39-5
PubChem CID: 370590
DTXSID: DTXSID90871084
EC Number: 628-337-4
Nikkaji: J236.272D

物性

構造計算による物性

XLogP: 1.9
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: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 161

実験および物理化学的性質

LogP1.88

物理化学的性質

融点: 163 · 163-165 °C (lit.)
沸点: 248.1 · 248.1±20.0 °C(Predicted)
比重(密度): 1.3486 · 1.3486 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.93 · 2.93±0.10(Predicted)
色: White to Almost white
水溶解度: わずかに溶ける
BRN: 2640781 · 2640781
InChI: InChI=1S/C7H4F2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey: JLZVIWSFUPLSOR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(F)=C1F
CAS データベース: 4519 · 4519-39-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzoic acid, 2,3-difluoro- (4519-39-5)

化学的性質

化学的特性white to off-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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-37/39
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, 2,3-difluoro-: ACTIVE

応用分野

使用2,3-Difluorobenzoic acid has been used as a tracer for determining the extent of recovery of materials injected into oil wells.

一般的な説明2,3-Difluorobenzoic acid forms dimers that are stabilized by hydrogen bonds. It is used in pharmaceuticals, pesticides, and liquid crystal material intermediates.