2,4-Dichloro-1-isothiocyanatobenzene

HCID 81066CAS 6590-96-1

기본 정보

표준 SMILES: S=C=Nc1ccc(Cl)cc1Cl
InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N
분자식: C7H3Cl2NS
평균 분자량: 204.08 g/mol
단동위원소 질량: 202.93632546

이름 및 식별자

우선 이름: 2,4-Dichloro-1-isothiocyanatobenzene
IUPAC: 2,4-dichloro-1-isothiocyanatobenzene
영어명: 2,4-DICHLOROPHENYL ISOTHIOCYANATE
분자식: C7H3Cl2NS
분자량: 204.08

이름 및 동의어

2,4-Dichlorophenyl isothiocyanate6590-96-12,4-Dichloro-1-isothiocyanatobenzeneDTXSID30216117EINECS 229-527-6RefChem:443254DTXCID30138608229-527-62,4-DichlorophenylisothiocyanateMFCD00037827Benzene, 2,4-dichloro-1-isothiocyanato-2,4-Dichloro-1-isothiocyanato-benzene

이름 더 보기

2,4-Dichlorophenyl isothiocyate, 98%2,4-Dichlorophenyl isothiocyanate 95%2,4-Dichlorophenyl isothiocyanate 95%2,4-Dichlorophenyl isothiocyanate-97%2,4-Dichlorophenyl isothiocyanate,95%Isothiocyanic Acid 2,4-Dichlorophenyl Ester

SCHEMBL1021797AKOS0026802342,4-Dichlorophenyl isothiocyanate, 95%D49122,4-dichlorobenzenisothiocyanateFT-0762152MRT5Y7B5A6af-100

데이터베이스 식별자

CAS: 6590-96-1
PubChem CID: 81066
DTXSID: DTXSID30216117
UNII: MRT5Y7B5A6
EC Number: 229-527-6
Nikkaji: J225.208B

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 36 · 36-40 °C(lit.)
끓는 점: 260 °C · 260 °C(lit.)
밀도: 1.41 g/mL · 1.41 g/mL at 25 °C(lit.)
굴절률: 1.675 · 1.6750 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 결정질 고체
Specific Gravity: 1.41 · 1.410
색상: 하얀색
BRN: 777072 · 777072
InChI: 1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N
SMILES: Clc1ccc(N=C=S)c(Cl)c1

화학적 성질

white crystalline solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.