4-(트리플루오로메틸)페닐이소시아네이트

4-(Trifluoromethyl)phenyl isocyanate

HCID 73768CAS 1548-13-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C=Nc1ccc(C(F)(F)F)cc1
InChIKey: QZTWVDCKDWZCLV-UHFFFAOYSA-N
분자식: C8H4F3NO
평균 분자량: 187.12 g/mol
단동위원소 질량: 187.02449841

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)phenyl isocyanate
IUPAC: 1-isocyanato-4-(trifluoromethyl)benzene
현지명: 4-(트리플루오로메틸)페닐이소시아네이트
영어명: 4-(Trifluoromethyl)phenyl isocyanate
분자식: C8H4F3NO
분자량: 187.12

이름 및 동의어

4-(Trifluoromethyl)phenyl isocyanateRefChem:5171651548-13-61-isocyanato-4-(trifluoromethyl)benzene4-(Trifluoromethyl)phenylisocyanatealpha,alpha,alpha-Trifluoro-p-tolyl isocyanate4-Trifluoromethylphenyl isocyanateBenzene, 1-isocyanato-4-(trifluoromethyl)-MFCD00002028Trifluoromethylphenyl isocyanate1-isocyanato-4-trifluoromethyl-benzene4-(trifluoromethyl)benzenisocyanate

이름 더 보기

4-(트리플루오로메틸)페닐이소시아네이트4-ISOCYANATOBENZYLTRIFLUORIDEà,à,à-trifluoro-p-tolyl isocyanateα,α,α-trifluoro-p-tolyl isocyanate4-(TRIFLUOROMETHYL)PHENYL ISOCYABATEp-Trifluoromethylphenylisocyanate,99%4-(TRIFLUOROMETHYL)PHENYL ISOCYANATE54-(Trifluoromethyl)phenylisocyanate97%

4-Isocyanatobenzotrifluoridep-TrifluoromethylphenylisocyanateEINECS 216-284-64-(trifluoro-methyl)phenyl isocyanateIsocyanic Acid 4-(Trifluoromethyl)phenyl Estertrifluoro-p-tolyl isocyanatepara-IsocyanatbenzotrifluoridSCHEMBL160983

데이터베이스 식별자

CAS: 1548-13-6
PubChem CID: 73768
DTXSID: DTXSID20935067
EC Number: 216-284-6
Nikkaji: J206.772B

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 212

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 58.5 °C · 58.5°C
끓는 점: 58 · 58-59 °C10 mm Hg(lit.)
밀도: 1.31 g/mL · 1.31 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.471
인화점: 69 °C · 69 °C
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색의
Specific Gravity: 1.31 · 1.31
수용성: 물에서 가수분해됩니다.
BRN: 881041 · 881041
EPA: Trifluoromethylphenyl isocyanate (1548-13-6)

화학적 성질

CLEAR COLORLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 44.6% (37 of 83) of reports.

Danger

H302 (48.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 83 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (48.2%)

안전 데이터

wgk: 3
ridadr: UN 3382 6.1/PG 1
HS 번호: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,T
safety_code: 26-36/37/39
포장분류: II
위험 등급: 6.1
F 고인화성물질: 10-21
위험 참고 사항: Toxic/Lachrymatory/Keep Cold

화학 및 산업

응용 분야 · 1건

용도4-(Trifluoromethyl)phenyl isocyanate has been used in the synthesis of fluorescent photoinduced electron transfer (PET) chemosensors and 2-ethyl-6-[(4-trifluoromethylphenylcarbamoyl)hydrazino]-benzo[de]iso-quinoline-1,3-dione, an amidourea-based sensor for anions. It has also been used in the synthesis of 1,8-naphthalimide based colorimetric and fluorescent sensor for anions.