4,4,4-트리플루오로-3-옥소부탄니트릴

4,4,4-Trifluoro-3-oxobutanenitrile

HCID 13843540

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 110234-68-9
표준 SMILES: N#CCC(=O)C(F)(F)F
InChIKey: RDNQEPVYJCVARF-UHFFFAOYSA-N
분자식: C4H2F3NO
평균 분자량: 137.06 g/mol
단동위원소 질량: 137.00884834

이름 및 식별자

우선 이름: 4,4,4-Trifluoro-3-oxobutanenitrile
IUPAC: 4,4,4-trifluoro-3-oxobutanenitrile
현지명: 4,4,4-트리플루오로-3-옥소부탄니트릴
영어명: 4,4,4-Trifluoro-3-oxobutanenitrile
분자식: C4H2F3NO
분자량: 137.06

이름 및 동의어

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

이름 더 보기

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

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 162

물리화학적 성질

끓는 점: 43 °C · 43 °C(Press: 2.5 Torr)
밀도: 1.35 · 1.350±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): 2.74 · 2.74±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2926907090

화학 및 산업

응용 분야 · 1건

용도4,4,4-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.