N-[4-시아노-3-(트리플루오로메틸)페닐]메타크릴아미드에폭사이드

N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

HCID 10149314

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 90357-51-0
표준 SMILES: CC1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CO1
InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N
분자식: C12H9F3N2O2
평균 분자량: 270.21 g/mol
단동위원소 질량: 270.06161219

이름 및 식별자

우선 이름: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
IUPAC: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
현지명: N-[4-시아노-3-(트리플루오로메틸)페닐]메타크릴아미드에폭사이드
영어명: N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide epoxide
분자식: C12H9F3N2O2
분자량: 270.21

이름 및 동의어

N-(4-cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamideN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamideN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamideDTXSID60436169N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyl-2-oxiranecarboxamideRefChem:828823DTXCID20386994618-536-490357-51-0N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide epoxideMFCD08460201Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-

이름 더 보기

N-[4-시아노-3-(트리플루오로메틸)페닐]메타크릴아미드에폭사이드N-[4-Cyano-3-(trifluBicalutamide Impurity 16Bicalutamide Oxirane ImpurityBicalutamide intermediate (epoxy)N-[4-Cyano-3-(trifluoroMethyl)phenyl]MethacrylaMid1,2-EPOXY-2-METHYL-N-[4-CYANO-3-(TRIFLUOROMETHYL)]N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxiraneBicalutamide Impurity 3 (Bicalutamide Epoxide Impurity)N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methyl-2-Oxirane

Bicalutamide Impurity 19SCHEMBL2024814-Cyano-N-(2,3-epoxy-2-methylpropionyl)-3-trifluoromethylanilineN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-oxirane-2-carboxamideAKOS015900542SY033473CS-0153887Bicalutamide Epoxide Impurity

데이터베이스 식별자

CAS: 90357-51-0
PubChem CID: 10149314
DTXSID: DTXSID60436169
UNII: WL3C3KRW39
EC Number: 618-536-4
Nikkaji: J2.054.393K

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 65.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 428

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

녹는점: 151 · 151-152 °C
끓는 점: 436.4 · 436.4±45.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 12.08 · 12.08±0.70(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)
InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N
SMILES: O1CC1(C)C(NC1=CC=C(C#N)C(C(F)(F)F)=C1)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26143

Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

HS 번호: 29269090
safety_code: 24/25

화학 및 산업

응용 분야 · 1건

용도N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide, is an intermediate in synthesis of more complex pharmaceutical compounds. It is used in the synthesis of potential impurities of Bicalutamide (B382000), which is an oral nonsteroidal, anti-androgen drug used for prostate cancer.