4‐ブロモ‐2,5‐ジフルオロ安息香酸

4-Bromo-2,5-difluorobenzoic acid

HCID 822857

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 28314-82-1
標準SMILES: O=C(O)c1cc(F)c(Br)cc1F
InChIKey: YWZSTHLOAZTDFJ-UHFFFAOYSA-N
分子式: C7H3BrF2O2
平均分子量: 237 g/mol
単同位体質量: 235.92844788

名称と識別子

優先名称: 4-Bromo-2,5-difluorobenzoic acid
IUPAC: 4-bromo-2,5-difluorobenzoic acid
現地名: 4‐ブロモ‐2,5‐ジフルオロ安息香酸
英語名: 4-bromo-2,5-difluorobenzoic acid
分子式: C7H3BrF2O2
分子量: 237

名称と別名

4-bromo-2,5-difluorobenzoic acid28314-82-1DTXSID70356384RefChem:98024DTXCID80307443847-083-7MFCD00844105Benzoic acid, 4-bromo-2,5-difluoro-4-Bromo-2,5-difluorobenzoicacidSCHEMBL590353CL8911AKOS013532449

名称をさらに表示

4‐ブロモ‐2,5‐ジフルオロ安息香酸4-ブロモ-2,5-ジフルオロ安息香酸2,5-Difluoro-4-broMobenzoic acid2-Propenoicacid,2-cyano-3-phenyl-,methylester,(5E)-4-bromo-2,5-difluorobenzoic acid ISO 9001：2015 REACH

CS-W006705GS-3943AC-28609SY022704AMY6481SCHEMBL298511934-bromo-2,5-difluoro-benzoic acidFB105797

データベース識別子

CAS: 28314-82-1
PubChem CID: 822857
DTXSID: DTXSID70356384
EC Number: 847-083-7

物性

構造計算による物性

XLogP: 2.3
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: 161 · 161-163°
沸点: 285 · 285.0±40.0 °C(Predicted)
比重(密度): 1.872 · 1.872±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.7 · 2.70±0.10(Predicted)
外見: wooly powder
色: Creamy peach
InChI: InChI=1S/C7H3BrF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChIKey: YWZSTHLOAZTDFJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(Br)C=C1F

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2916399090

化学と産業

応用分野 · 1 件

使用4-Bromo-2,5-difluorobenzoic acid is a synthetic chemical compound that is widely used in scientific research. It is a versatile compound that can be used in many different laboratory experiments. It is also a fluorinated benzoic acid derivative and can be used as a reagent in a variety of organic and inorganic reactions.