CAS 702641-04-1 2-Iodo-5-(trifluoromethyl)benzoic acid (HCID 18451533)

基本情報

CAS: 702641-04-1
標準SMILES: O=C(O)c1cc(C(F)(F)F)ccc1I
InChIKey: NRBYTEOMUOSDNU-UHFFFAOYSA-N
分子式: C8H4F3IO2
平均分子量: 316.02 g/mol
単同位体質量: 315.92081203

名称と識別子

優先名称: 2-Iodo-5-(trifluoromethyl)benzoic acid
IUPAC: 2-iodo-5-(trifluoromethyl)benzoic acid
現地名: 2-ヨード-5-(トリフルオロメチル)安息香酸
英語名: 2-Iodo-5-(trifluoromethyl)benzoic acid
分子式: C8H4F3IO2
分子量: 316.02

名称と別名

2-iodo-5-(trifluoromethyl)benzoic acid702641-04-1DTXSID70593979RefChem:262203DTXCID50544742800-349-6MFCD118499312-Iodo-5-trifluorometylbenzoic acidBenzoic acid, 2-iodo-5-(trifluoromethyl)-2-iodo-5-trifluoromethylbenzoic acid2-Iodo-5-(trifluoromethyl)benzoicacid2-iodo-5-trifluorometylbenzoicacid

名称をさらに表示

2-ヨード-5-(トリフルオロメチル)安息香酸3-Carboxy-4-iodobenzotrifluoride2-iodine-5-trifluoromethylbenzoic acid2-Iodo-5-(trifluoromethyl)benzoic acid 97%3-Carboxy-4-iodobenzotrifluoride, 6-Iodo-alpha,alpha,alpha-trifluoro-m-toluic acid

SCHEMBL532092NRBYTEOMUOSDNU-UHFFFAOYSA-N5-trifluoromethyl-2-iodobenzoic acidCL8051SBB052784AKOS015853666CS-W0060315-(Trifluoromethyl)-2-iodobenzoic acid

データベース識別子

CAS: 702641-04-1
PubChem CID: 18451533
DTXSID: DTXSID70593979
EC Number: 800-349-6

物性

構造計算による物性

XLogP: 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: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 171 · 171-172 °C
沸点: 301.4 · 301.4±42.0 °C(Predicted)
比重(密度): 2.005 · 2.005
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 2.43 · 2.43±0.10(Predicted)
外見: solid
色: White to off white
InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey: NRBYTEOMUOSDNU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC=C1I

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.