3'-트리플루오로메틸이소부티라닐리드
3-Trifluoromethylisobutyranilide
기본 정보
- CAS
1939-27-1- 표준 SMILES
CC(C)C(=O)Nc1cccc(C(F)(F)F)c1- InChIKey
GETMKVRSDFVVHL-UHFFFAOYSA-N- 분자식
- C11H12F3NO
- 평균 분자량
- 231.21 g/mol
- 단동위원소 질량
- 231.08709866
이름 및 식별자
- 우선 이름
- 3-Trifluoromethylisobutyranilide
- IUPAC
- 2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
- 현지명
- 3'-트리플루오로메틸이소부티라닐리드
- 영어명
- 3'-Trifluoromethylisobutyranilide
- 분자식
- C11H12F3NO
- 분자량
- 231.21
이름 및 동의어
1939-27-13'-Trifluoromethylisobutyranilide2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide3-TrifluoromethylisobutyranilideDTXSID5057674V3NS36X991DTXCID6031463EC 406-740-4FLUTAMIDE IMPURITY E [EP IMPURITY]2-METHYL-N-(3-(TRIFLUOROMETHYL)PHENYL)PROPANAMIDEPROPANAMIDE, 2-METHYL-N-(3-(TRIFLUOROMETHYL)PHENYL)-M-PROPIONOTOLUIDIDE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-METHYL-
이름 더 보기
3'-트리플루오로메틸이소부티라닐리드TIMTEC-BB SBB008101Flutamide Impurity E2-Methyl-N-[3-(trifluoromethyl)phenEthanone, 1-(2-hydroxy-4,5-dimethylphenyl)-Flutamide Impurity 5 (Flutamide EP Impurity E)2-Methyl-N-(a,a,a-trifluoro-M-tolyl)propionaMide
FLUTAMIDE IMPURITY E (EP IMPURITY)RefChem:505491M-PROPIONOTOLUIDIDE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-METHYL-406-740-4N-(3-(Trifluoromethyl)phenyl)isobutyramide3'-Trifluoromethyl-iso-butyranilideFlutamide EP impurity EMFCD00043455
데이터베이스 식별자
- CAS
1939-27-1- PubChem CID
- 137264
- DTXSID
DTXSID5057674- ChEMBL
CHEMBL3561475- UNII
- V3NS36X991
- EC Number
- 406-740-4、641-873-3
- Nikkaji
- J2.318.247E
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 29.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 250
실험 및 물리화학적 성질
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
물리화학적 성질
- 녹는점
- 100 · 100-101 °C
- 끓는 점
- 313.5 · 313.5±42.0 °C(Predicted)
- 밀도
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 14.33 · 14.33±0.70(Predicted)
- 물리적 상태
- 고체
- 색상
- 미색에서 옅은 오렌지색까지
- NIST
- 3 · 3'-Trifluoromethylisobutyranilide(1939-27-1)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P273, P319, P391, and P501 (click each P-code to see the statement)
Warning
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P273, P319, P391, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory InformationREACH registered substance: 3'-trifluoromethylisobutyranilide (EC: 406-740-4)
Hazard Classes and Categories
STOT RE 2 (100%)
Specific target organ toxicity (repeated exposure) - category 2
STOT RE 2 *
안전 데이터
- risk_code
- 48/22-51/53
- hazard_code
- Xn,N
- safety_code
- 22-36-61
화학 및 산업
응용 분야
용도2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide is used as a reagent to synthesize Flutamide (F598850), an oral nonsteroidal antiandrogen that is hepatotoxic and commonly used to treat patients with prostate cancer.
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