1- 클로로 -4- 이소시 아네 이토 -2- (트리 플루오로 메틸) 벤젠

1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene

HCID 2733265CAS 327-78-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N
분자식: C8H3ClF3NO
평균 분자량: 221.56 g/mol
단동위원소 질량: 220.98552606

이름 및 식별자

우선 이름: 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene
IUPAC: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
현지명: 1- 클로로 -4- 이소시 아네 이토 -2- (트리 플루오로 메틸) 벤젠
영어명: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate
분자식: C8H3ClF3NO
분자량: 221.56

이름 및 동의어

327-78-64-Chloro-3-(trifluoromethyl)phenyl isocyanate1-chloro-4-isocyanato-2-(trifluoromethyl)benzeneBENZENE, 1-CHLORO-4-ISOCYANATO-2-(TRIFLUOROMETHYL)-1-chloro-4-isocyanato-2-(trifluoromethyl) benzene6TE36JKP7LDTXSID70369818EC 608-783-6RefChem:431406DTXCID80320854455-070-9608-783-6

이름 더 보기

1-클로로-4-이소시아네이토-2-(트리플루오로메틸)벤젠4-클로로-3-(트리플루오로메틸)페닐이소시아네이트JC0002Sorafenib INT1Regorafenib Impurity 61Sorafenib intermediate 3Sorafenib related compound 362-nitro-4-chlorophenylaceticacid4-Chloro-3-(trifluoromethyl)benzene4-chloro-a,a,a-trifluoro-M-tolyl ester4-Chloro-α,α,α-trifluoro-m-tolyl isocyanate

4-Chloro-3-(trifluoromethyl)phenylisocyanateMFCD00013874Regorafenib Impurity 174-CHLORO-3-TRIFLUOROMETHYLPHENYL ISOCYANATE4-chloro-3-(trifluoromethyl)benzenisocyanate1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; Isocyanic Acid 4-Chloro-a,a,a-trifluoro-m-tolyl Ester; 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; 3-Trifluoromethyl-4-chlorophenyl Isocyanate; 4-Chloro-1-isocyanato-3-trifluoromethylbenzene; 4-Chloro-a,a,a-trifluoro-m-tolyl IsocyanateSCHEMBL58303orb1905830

데이터베이스 식별자

CAS: 327-78-6
PubChem CID: 2733265
DTXSID: DTXSID70369818
UNII: 6TE36JKP7L
EC Number: 455-070-9、608-783-6
Nikkaji: J2.820.989D

물성

구조 계산 물성

XLogP: 5
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 249

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 40 · 40-42 °C(lit.)
끓는 점: 86 · 86-90 °C14 mm Hg(lit.)
밀도: 1.472 · 1.4720 (estimate)
증기압: 91 Pa · 91Pa at 20℃
인화점: 211 °F · 211 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 저융점 고체, 분말 또는 덩어리
색상: 흰색에서 노란색으로
BRN: 522032 · 522032
InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey: AHFPRSSHNSGRCU-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(N=C=O)C=C1C(F)(F)F

화학적 성질

White solid or melt

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (98%): 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 01-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/8631

Status: Active Update: 13-11-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7307

Hazard Classes and CategoriesAcute Tox. 4 (98%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291090
risk_code: 20/21/22-36/37-36/37/38-42-20/22
hazard_code: Xn
safety_code: 7-26-27-37/39-36/37/39-45-23
포장분류: III
위험 등급: 6.1
위험 참고 사항: Harmful/Moisture Sensitive
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of: N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea] trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

일반 설명4-Chloro-3-(trifluoromethyl)phenyl isocyanate participates in an efficient methodology for the synthesis of 5-methyl-3-aryl-2-thiooxazolidin-4-ones.