5,5,5-Trifluoro-4-(trifluoromethyl)pentane-1,4-diol

HCID 21895362

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 630414-87-8
標準SMILES: OCCCC(O)(C(F)(F)F)C(F)(F)F
InChIKey: JPCATPNHPKHHHV-UHFFFAOYSA-N
分子式: C6H8F6O2
平均分子量: 226.12 g/mol
単同位体質量: 226.04284882

名称と識別子

優先名称: 5,5,5-Trifluoro-4-(trifluoromethyl)pentane-1,4-diol
IUPAC: 5,5,5-trifluoro-4-(trifluoromethyl)pentane-1,4-diol

名称と別名

630414-87-85,5,5-Trifluoro-4-(trifluoromethyl)pentane-1,4-diolDTXSID60619596RefChem:298210DTXCID60570350SCHEMBL17607551,4-Pentanediol, 5,5,5-trifluoro-4-(trifluoromethyl)-1,1,1-trifluoro-2-trifluoromethyl-2,5-pentanediol

データベース識別子

CAS: 630414-87-8
PubChem CID: 21895362
DTXSID: DTXSID60619596
EC Number: 809-405-4

物性

構造計算による物性

XLogP: 1.7
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 170

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.