4,4,4-Trifluoro-3-oxobutanenitrile

HCID 13843540

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基本情報

CAS: 110234-68-9
標準SMILES: N#CCC(=O)C(F)(F)F
InChIKey: RDNQEPVYJCVARF-UHFFFAOYSA-N
分子式: C4H2F3NO
平均分子量: 137.06 g/mol
単同位体質量: 137.00884834

名称と識別子

優先名称: 4,4,4-Trifluoro-3-oxobutanenitrile
IUPAC: 4,4,4-trifluoro-3-oxobutanenitrile
英語名: 4,4,4-Trifluoro-3-oxobutanenitrile
分子式: C4H2F3NO
分子量: 137.06

名称と別名

4,4,4-trifluoro-3-oxobutanenitrile110234-68-9DTXSID70551094RefChem:284711DTXCID30501878815-872-54,4,4-trifluoro-3-oxo-butanenitrileMFCD110999514,4,4-trifluoro-3-oxo-butyronitrileButanenitrile, 4,4,4-trifluoro-3-oxo-TrifluoroacetoacetonitrileSCHEMBL573401

名称をさらに表示

Tofacitinib Impurity 232Phloroglucinol Impurity 664,4,4-Trifluoro-3-oxo-butyronitrile monohydrate

SCHEMBL105438914,4,4-trifluoro-3-oxobutyronitrileAKOS009279506FT81701SB30650BS-13071DB-059984EN300-45046

データベース識別子

CAS: 110234-68-9
PubChem CID: 13843540
DTXSID: DTXSID70551094
EC Number: 815-872-5
Nikkaji: J2.601.063B

物性

構造計算による物性

XLogP: 1
極性表面積: 40.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 162

物理化学的性質

沸点: 43 °C · 43 °C(Press: 2.5 Torr)
比重(密度): 1.35 · 1.350±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 2.74 · 2.74±0.10(Predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2926907090

化学と産業

応用分野 · 1 件

使用4,4,4-Trifluoro-3-oxobutanenitrile (cas# 110234-68-9) is used as a reagent in the preparation of ((dimethoxyquinazolinyloxy)phenyl)urea derivatives as orally efficacious inhibitors of V-RAF murine sarcoma viral oncogene. Additionally, it is used as a reagent in preparation of orally active inhibitors of Brahma homolog (BRM)/SMARCA2 ATPase activity for treatment of Brahma related gene 1 (BRG1)/SMARCA4-mutant cancers. It is also used as a reagent in the synthesis of 2-(trifluoromethyl)nicotinic acid derivatives from fluorinated precursors.