CAS 939399-07-2 4,4,4-Trifluoro-2,2-dimethylbutanoic acid (HCID 10057937)

基本情報

CAS: 939399-07-2
標準SMILES: CC(C)(CC(F)(F)F)C(=O)O
InChIKey: GCPLLNZGWOPZLF-UHFFFAOYSA-N
分子式: C6H9F3O2
平均分子量: 170.13 g/mol
単同位体質量: 170.05546401

名称と識別子

優先名称: 4,4,4-Trifluoro-2,2-dimethylbutanoic acid
IUPAC: 4,4,4-trifluoro-2,2-dimethylbutanoic acid
現地名: 2,2-ジメチル-4,4,4-トリフルオロブタン酸
英語名: 2-2-Dimethyl-4,4,4-trifluorobutanoic acid
分子式: C6H9F3O2
分子量: 170.13

名称と別名

939399-07-24,4,4-trifluoro-2,2-dimethylbutanoic acidDTXSID80434829RefChem:506934DTXCID30385655689-324-72-2-DIMETHYL-4,4,4-TRIFLUOROBUTANOIC ACID2,2-Dimethyl-4,4,4-trifluorobutanoic acid4,4,4-trifluoro-2,2-dimethylbutyric acidMFCD099980702,2-Dimethyl-4,4,4-trifluorobutyric acidSCHEMBL760939

名称をさらに表示

2,2-ジメチル-4,4,4-トリフルオロブタン酸Butanoic acid, 4,4,4-trifluoro-2,2-dimethyl-2,2-Dimethyl-4,4,4-trifluorobutanoic acid 95%

PMB39907SBB088371AKOS017390804AT15949SY0449582,2-Dimethyl-4,4,4-trifluorobutanoicacidCS-0211688EN300-298972

データベース識別子

CAS: 939399-07-2
PubChem CID: 10057937
DTXSID: DTXSID80434829
EC Number: 689-324-7

物性

構造計算による物性

XLogP: 2.1
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: 2
重原子数: 11
形式電荷: 0
複雑度: 160

物理化学的性質

沸点: 175.6 · 175.6±35.0 °C(Predicted)
比重(密度): 1.227 · 1.227±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.22 · 4.22±0.10(Predicted)
外見: solid
色: Low-melting

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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.