CAS 116751-24-7 2,4,5-Trifluoro-3-hydroxybenzoic Acid (HCID 2734270)

基本情報

CAS: 116751-24-7
標準SMILES: O=C(O)c1cc(F)c(F)c(O)c1F
InChIKey: YYAFUGSJSHXYNK-UHFFFAOYSA-N
分子式: C7H3F3O3
平均分子量: 192.09 g/mol
単同位体質量: 192.00342862

名称と識別子

優先名称: 2,4,5-Trifluoro-3-hydroxybenzoic Acid
IUPAC: 2,4,5-trifluoro-3-hydroxybenzoic acid
現地名: 2,4,5-トリフルオロ-3-ヒドロキシ安息香酸
英語名: 3-Hydroxy-2,4,5-trifluorobenzoic acid
分子式: C7H3F3O3
分子量: 192.09

名称と別名

2,4,5-Trifluoro-3-hydroxybenzoic acidRefChem:442777622-500-33-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-7Benzoic acid, 2,4,5-trifluoro-3-hydroxy-MFCD008003782,4,5-trifluoro-3-hydroxy-benzoic AcidAKOS0001219462.4,5-trifluoro-3-hydroxybenzoic acidCS-0204558EN300-31321

名称をさらに表示

2,4,5-トリフルオロ-3-ヒドロキシ安息香酸3-ヒドロキシ-2，4，5-トリフルオロ安息香酸3-ヒドロキシ-2,4,5-トリフルオロ安息香酸, 97%4-aminobutane-1-thiolCADR-0023-Hydroxy-23-Hydroxy-2,4,5-trifMoxifloxacin Impurity 85Moxifloxacin Impurity 1752,4,5-Trifluoro-3-Hydroxybenzo3-Carboxy-2,5,6-trifluorophenol

3-Hydroxy-2,4,5-trifluorobenzoic acid, 97%3-Hydroxy-2,4,5-trifluorobenzoicacidA2406Moxifloxacin Impurity N44SCHEMBL1056666DTXSID90370188SBB0630412,4,5-Trifluoro-3-hydroxybenzoic a

データベース識別子

CAS: 116751-24-7
PubChem CID: 2734270
DTXSID: DTXSID90370188
EC Number: 622-500-3
Nikkaji: J1.635.186E

物性

構造計算による物性

XLogP: 1.4
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 211

物理化学的性質

融点: 143 · 143-147 °C(lit.)
沸点: 292.6 · 292.6±40.0 °C(Predicted)
比重(密度): 1.699 · 1.699±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 2.75 · 2.75±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H3F3O3/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,11H,(H,12,13)
InChIKey: YYAFUGSJSHXYNK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(O)=C1F
CAS データベース: 116751 · 116751-24-7(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 · 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29182900
risk_code: 36/37/38
化審法: (3)-4469
hazard_code: Xi
safety_code: 26-36-37/39
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

応用分野

使用3-Hydroxy-2,4,5-trifluorobenzoic acid may be used to synthesize methyl 3-methoxy-2,4,5-trifluorobenzoate and ethyl 3-ethoxy-2,4,5-trifluorobenzoate.