CAS 101513-77-3 3-Chloro-2,4,5-trifluorobenzoic Acid (HCID 2734269)

基本情報

CAS: 101513-77-3
標準SMILES: O=C(O)c1cc(F)c(F)c(Cl)c1F
InChIKey: KBESHLYCSZINAJ-UHFFFAOYSA-N
分子式: C7H2ClF3O2
平均分子量: 210.54 g/mol
単同位体質量: 209.96954164

名称と識別子

優先名称: 3-Chloro-2,4,5-trifluorobenzoic Acid
IUPAC: 3-chloro-2,4,5-trifluorobenzoic acid
現地名: 3-クロロ-2,4,5-トリフルオロ安息香酸
英語名: 3-Chloro-2,4,5-trifluorobenzoic acid
分子式: C7H2ClF3O2
分子量: 210.54

名称と別名

3-Chloro-2,4,5-trifluorobenzoic acid101513-77-3DTXSID30370187RefChem:93376DTXCID60321223630-223-42,4,5-Trifluoro-3-chlorobenzoic acidBenzoic acid, 3-chloro-2,4,5-trifluoro-MFCD00153101C7H2ClF3O23-chloro-2,4,5-trifluoro-benzoic AcidSitafloxacin Impurity 15

名称をさらに表示

3-クロロ-2,4,5-トリフルオロ安息香酸3-クロロ-2,4,5-トリフルオロ安息香酸, 97%2,4,5-トリフルオロ-3-クロロ安息香酸oro-2,4,5-trifLTIMTEC-BB SBB003448Sitafloxacin Impurity 403-Chloro-2,4,5-Trilfuorobe3-Chloro-2,4,5-trifluorobenzoi3-Chloro-2,4,5-Trilfuorobenzoic acid3-Carboxy-2,5,6-trifluorochlorobenzene1-Butanone,1-(4-bromophenyl)-7-chloro-

SCHEMBL2434231AKOS005063827CS-W015097AC-3937AS-14531C22613-Chloro-2,4,5-trifluorobenzoic acid, 97%EN300-344229

データベース識別子

CAS: 101513-77-3
PubChem CID: 2734269
DTXSID: DTXSID30370187
EC Number: 630-223-4
Nikkaji: J2.543.873F

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: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 214

物理化学的性質

融点: 112 · 112-116 °C (lit.)
沸点: 272 ℃ · 272℃
比重(密度): 1.663 · 1.663±0.06 g/cm3(Predicted)
闪点: 118 ° · 118°(244°F)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.5 · 2.50±0.10(Predicted)
色: White to Almost white
InChI: 1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKey: KBESHLYCSZINAJ-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(F)c(F)c(Cl)c1F
CAS データベース: 101513 · 101513-77-3(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow 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 3 reports by companies from 3 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: 29163990
risk_code: 36/37/38-R36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-26 37/39-36-S37/39-S26-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Chloro-2,4,5-trifluorobenzoic Acid is a useful synthetic intermediate. It can be used to synthesize 3-hydroxyquinazoline-2,4-diones as antibacterial agents.