3-FLUORO-5-(트리플루오로메틸)페닐

1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene

HCID 3445672

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 302912-19-2
표준 SMILES: O=C=Nc1cc(F)cc(C(F)(F)F)c1
InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N
분자식: C8H3F4NO
평균 분자량: 205.11 g/mol
단동위원소 질량: 205.01507637

이름 및 식별자

우선 이름: 1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene
IUPAC: 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
현지명: 3-FLUORO-5-(트리플루오로메틸)페닐
영어명: 3-Fluoro-5-(trifluoromethyl)phenyl
분자식: C8H3F4NO
분자량: 205.11

이름 및 동의어

1-fluoro-3-isocyanato-5-(trifluoromethyl)benzeneRefChem:432802623-624-03-Fluoro-5-(trifluoromethyl)phenyl isocyanate302912-19-2Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)-MFCD018635773-Fluoro-5-(trifluoromethyl)phenyl3-fluoro-5-trifluoromethylphenyl isocyanateSCHEMBL60268DTXSID40392532Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)- (9CI)

이름 더 보기

3-FLUORO-5-(트리플루오로메틸)페닐3-Fluoro-5-(trifluoromethyl)phenyl isocyanate 97%3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 97+%

GEO-01406SBB093422AKOS0052545003-fluoro-5-trifluoromethylphenylisocyanateAS-19797SY1101773-fluoro-5-(trifluoromethyl)phenylisocyanate5-fluoro-3-(trifluoromethyl)benzenisocyanate

데이터베이스 식별자

CAS: 302912-19-2
PubChem CID: 3445672
DTXSID: DTXSID40392532
EC Number: 623-624-0

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 246

물리화학적 성질

끓는 점: 164 °C · 164 °C (lit.)
밀도: 1.423 g/mL · 1.423 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.446(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
InChI: 1S/C8H3F4NO/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N
SMILES: Fc1cc(cc(c1)C(F)(F)F)N=C=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 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. 4 (97.6%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；Resp. Sens. 1 (97.6%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
ridadr: UN2206
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 23-26-36
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도3-Fluoro-5-(trifluoromethyl)phenyl isocyanate is used as a reactant in the preparation of RIP1 kinase inhibitors for the treatment of pathologies associated with necroptosis.

일반 설명3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, also known as 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene, is an organic building block containing an isocyanate group.