4-Chlorophenyl isothiocyanate

HCID 16480CAS 2131-55-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: S=C=Nc1ccc(Cl)cc1
InChIKey: MZZVFXMTZTVUFO-UHFFFAOYSA-N
분자식: C7H4ClNS
평균 분자량: 169.63 g/mol
단동위원소 질량: 168.97529781

개요

structure

이름 및 식별자

우선 이름: 4-Chlorophenyl isothiocyanate
IUPAC: 1-chloro-4-isothiocyanatobenzene
영어명: 4-CHLOROPHENYL ISOTHIOCYANATE
분자식: C7H4ClNS
분자량: 169.63

이름 및 동의어

4-Chlorophenyl isothiocyanate2131-55-71-CHLORO-4-ISOTHIOCYANATOBENZENEp-Chlorophenyl isothiocyanateBenzene, 1-chloro-4-isothiocyanato-Sch-20350NSC-20213DTXSID70175577393YTR4225RefChem:75421DTXCID9098068218-358-3

이름 더 보기

AKOS BBS-000044374-Chloroisothiocyanatobenzene4-(Isothiocyanato)chlorobenzene4-ChlorophenylIsothiocyanate>4-Chlorophenyl isothiocyate, 99%4-Chlorophenyl isothiocyanate 99%

1-chloro-4-isothiocyanato-benzene4-ChlorophenylisothiocyanateIsothiocyanic acid, p-chlorophenyl ester4-Chlor-phenyl-isothiocyanatMFCD00004810Isothiocyanic acid, 4-chlorophenyl ester4-chlorobenzenisothiocyanateSch 20350

데이터베이스 식별자

CAS: 2131-55-7
PubChem CID: 16480
DTXSID: DTXSID70175577
UNII: 393YTR4225
EC Number: 218-358-3
Nikkaji: J41.134E

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

LogP3.91

물리화학적 성질

녹는점: 42 · 42-44 °C(lit.)
끓는 점: 135 · 135-136 °C24 mm Hg(lit.)
밀도: 1.3181 · 1.3181 (rough estimate)
굴절률: 1.61 · 1.6100 (estimate)
인화점: 110 °C · 110 °C
저장 조건: Refrigerator (+4°C)
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 471610 · 471610
InChI: InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: MZZVFXMTZTVUFO-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(N=C=S)C=C1

화학적 성질

light yellow crystalline mass

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (89.6%)

안전 데이터

wgk: 3
rtecs: NX8473000
ridadr: UN 2206 6.1/PG 2
HS 번호: 29309090
risk_code: 23/24-36/37/38-42-42/43-23/24/25
hazard_code: T
safety_code: 22-26-36/37/39-45-36/37
포장분류: III
위험 등급: 8
F 고인화성물질: 10-21-19
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Resp. 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

용도4-Chlorophenyl isothiocyanate has been used in the synthesis of thiosemicarbazides. It was also used as building block for the synthesis of N-alkylated 2-arylaminobenzimidazoles.