CAS 832-32-6 4-(Pentafluoro-lambda6-sulfanyl)benzoic acid (HCID 2779210)

基本情報

CAS: 832-32-6
標準SMILES: O=C(O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: KNXWKVQRYPQFOT-UHFFFAOYSA-N
分子式: C7H5F5O2S
平均分子量: 248.17 g/mol
単同位体質量: 247.99304138

名称と識別子

優先名称: 4-(Pentafluoro-lambda6-sulfanyl)benzoic acid
IUPAC: 4-(pentafluoro-lambda6-sulfanyl)benzoic acid
現地名: 4-(ペンタフルオロチオ)安息香酸
英語名: 4-(Pentafluorosulfanyl)benzoic acid
分子式: C7H5F5O2S
分子量: 248.17

名称と別名

4-(pentafluoro-lambda6-sulfanyl)benzoic acidRefChem:516589807-682-6832-32-64-(Pentafluorothio)benzoic acid4-(Pentafluorosulfanyl)benzoic acid4-(Pentafluorosulphanyl)benzoic acidMFCD037887184-(Pentafluoro-l6-sulfanyl)benzoic acid4-Sulfurpentafluorobenzoic acid2137719-27-64-(Pentafluorosulfur)benzoic acid

名称をさらに表示

4-(ペンタフルオロチオ)安息香酸4-(pentafluoro-l6-sulfaneyl)benzoic acid

4-Carboxyphenylsulphur pentafluorideSCHEMBL1194001RARECHEM AL BO 22814-pentafluorosulfanylbenzoic acid4-pentafluorosulphanylbenzoic acidDTXSID20381323KNXWKVQRYPQFOT-UHFFFAOYSA-N4-pentafluorosulphanyl-benzoic acid

データベース識別子

CAS: 832-32-6
PubChem CID: 2779210
DTXSID: DTXSID20381323
EC Number: 807-682-6
Nikkaji: J2.774.197E

物性

構造計算による物性

XLogP: 5.4
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 276

物理化学的性質

融点: 192 · 192-193 °C
外見: powder
色: White
InChI: InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
InChIKey: KNXWKVQRYPQFOT-UHFFFAOYSA-N
SMILES: C1(=CC=C(C(=O)O)C=C1)S(F)(F)(F)(F)F

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.