3-브로모-4-(트리플루오로메톡시)아닐린

3-Bromo-4-(trifluoromethoxy)aniline

HCID 2736418

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 191602-54-7
표준 SMILES: Nc1ccc(OC(F)(F)F)c(Br)c1
InChIKey: RAQMUBDHNKQNTD-UHFFFAOYSA-N
분자식: C7H5BrF3NO
평균 분자량: 256.02 g/mol
단동위원소 질량: 254.95066

이름 및 식별자

우선 이름: 3-Bromo-4-(trifluoromethoxy)aniline
IUPAC: 3-bromo-4-(trifluoromethoxy)aniline
현지명: 3-브로모-4-(트리플루오로메톡시)아닐린
영어명: 3-Bromo-4-(trifluoromethoxy)aniline
분자식: C7H5BrF3NO
분자량: 256.02

이름 및 동의어

3-bromo-4-(trifluoromethoxy)aniline191602-54-7DTXSID40371347RefChem:277414DTXCID10322381635-410-4Benzenamine, 3-bromo-4-(trifluoromethoxy)-3-bromo-4-trifluoromethoxyanilineMFCD001901273-bromo-4-(trifluoromethoxy)benzenamine4-amino-2-bromo(trifluoromethoxy)benzene3-Bromo-4-trifluoromethoxy-phenylamine

이름 더 보기

3-브로모-4-(트리플루오로메톡시)아닐린3-Fluoro-4-(Trifluoromethoxy)aniline3-Bromo-4-(trifL3-Bromo-4-(trifluorome3-Bromo-4-(trifluoromethoxy)aniline98%3-Bromo-4-(trifluoromethoxy)aniline 98%3-Bromo-4-(trifluoromethoxy)aniline >4-AMINO-2-BROMO(TRIFLUOROMETHOXY)BENZENE

2-BROMO-4-AMINO-TRIFLUOROMETHOXYBENZENESCHEMBL263489SCHEMBL308780543-bromo-4-trifluoromethoxy aniline3-Bromo-4-trifluoromethoxy-aniline3Bromo-4-(trifluoromethoxy)anilineSBB101658AKOS005064091

데이터베이스 식별자

CAS: 191602-54-7
PubChem CID: 2736418
DTXSID: DTXSID40371347
EC Number: 635-410-4

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 35.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 176

물리화학적 성질

끓는 점: 236.6 · 236.6±35.0 °C(Predicted)
밀도: 1.726 · 1.726±0.06 g/cm3(Predicted)
굴절률: 1.51 · 1.5100-1.5140
인화점: 97 °C · 97 °C
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 2.67 · 2.67±0.10(Predicted)
색상: 무색~연황색
Specific Gravity: 1.72 · 1.72
InChI: InChI=1S/C7H5BrF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey: RAQMUBDHNKQNTD-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC(F)(F)F)C(Br)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (85.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (83%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (12.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 47 reports by companies from 6 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (85.1%)；Acute Tox. 4 (12.8%)；Acute Tox. 4 (12.8%)；Skin Irrit. 2 (17%)；Skin Sens. 1 (83%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (12.8%)

안전 데이터

ridadr: UN2810
HS 번호: 2921420090
risk_code: 36/37/38-43-25
hazard_code: T,Xi
safety_code: 26-36/37/39-45-36/37
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic

화학 및 산업

응용 분야 · 1건

용도3-Bromo-4-(trifluoromethoxy)aniline is a pharmaceutical intermediate compound used in the preparation of Imatinib, a tyrosine kinase inhibitor (TKI) that inhibits the growth of cancers and is used as a drug for the treatment of chronic granulocytic leukaemia, gastrointestinal mesenchymal stromal tumours, and other malignancies.