2-クロロ-4,5-ジフルオロ安息香酸

2-Chloro-4,5-difluorobenzoic acid

HCID 737171

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部分構造検索類似構造を探す

基本情報

CAS: 110877-64-0
標準SMILES: O=C(O)c1cc(F)c(F)cc1Cl
InChIKey: CGFMLBSNHNWJAW-UHFFFAOYSA-N
分子式: C7H3ClF2O2
平均分子量: 192.55 g/mol
単同位体質量: 191.97896346

名称と識別子

優先名称: 2-Chloro-4,5-difluorobenzoic acid
IUPAC: 2-chloro-4,5-difluorobenzoic acid
現地名: 2-クロロ-4,5-ジフルオロ安息香酸
英語名: 2-Chloro-4,5-difluorobenzoic acid
分子式: C7H3ClF2O2
分子量: 192.55

名称と別名

2-Chloro-4,5-difluorobenzoic acid110877-64-0DTXSID60353180RefChem:468771DTXCID10304243405-380-5627-901-7MFCD000774792-Chloro-4,5-difluorobenzoicacidSCHEMBL9790562 -chloro-4,5-difluorobenzoic acidAC-3925

名称をさらに表示

2-クロロ-4,5-ジフルオロ安息香酸2‐クロロ‐4，5‐ジフルオロ安息香酸2- 塩化物2-クロロ4,5-ジフルオロ安息香酸塩化物2-クロロ4,5-ジフルオロ安息香酸2-塩化物oro-4,5-difLCAS:110877-64-0TIMTEC-BB SBB003616RARECHEM AL BO 10002-chloro-4,5-difluorophenyl acidBenzoicacid, 2-chloro-4,5-difluoro-2-Chloro-4,5-difluorobenzoic acid 99%2-CHLORO-4,5-DIFLUOROBENZOIC ACID,98%2-Chloro-4,5-difluorobenzoic Acid >

GS-3091NCGC00338548-012-Chloro-4,5-difluorobenzoic acid, 99%EN300-20048AB01141503-03F0001-0232Z1044765862-chloro-4,5-difluoro-benzoic acid

データベース識別子

CAS: 110877-64-0
PubChem CID: 737171
DTXSID: DTXSID60353180
EC Number: 405-380-5、627-901-7
Nikkaji: J243.006A

物性

構造計算による物性

XLogP: 2.4
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: 12
形式電荷: 0
複雑度: 188

物理化学的性質

融点: 103 · 103-106 °C (lit.)
沸点: 258 °C · 258 °C
比重(密度): 1.4821 · 1.4821 (estimate)
闪点: 257 · 257-259°C
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.5 · 2.50±0.25(Predicted)
外見: 微結晶性粉末
色: 白い
水溶解度: 5 g/L · 5.0g/L(20℃)
BRN: 4247522 · 4247522
InChI: InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey: CGFMLBSNHNWJAW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C=C1Cl
CAS データベース: 110877 · 110877-64-0(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/14013

Hazard Classes and Categories · 4 件

Acute Tox. 4 (66.7%)

Skin Irrit. 2 (89.1%)

Acute toxicity - category 4

Acute Tox. 4 *

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38-41-43-21/22-20/21/22
化審法: (3)-4165
hazard_code: Xi,Xn
safety_code: 26-39-36/37/39-36
hazard_class: IRRITANT
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明2-Chloro-4,5-difluorobenzoic acid is an important intermediate in medicinal compounds and pesticides. Lanthanide complexes with the 2-chloro-4,5-difluorobenzoate (2-cl-4,5-dfba) and 1,10-phenanthroline (phen), have been prepared and their crystal structures have been studied. Efficient synthesis of 2-chloro-4,5-difluorobenzoic acid v-difluororbenzene has been reported.