3,5-Dichlorophenyl isothiocyanate

HCID 138776CAS 6590-93-8

기본 정보

표준 SMILES: S=C=Nc1cc(Cl)cc(Cl)c1
InChIKey: JLEMKZDHFGCHLO-UHFFFAOYSA-N
분자식: C7H3Cl2NS
평균 분자량: 204.08 g/mol
단동위원소 질량: 202.93632546

이름 및 식별자

우선 이름: 3,5-Dichlorophenyl isothiocyanate
IUPAC: 1,3-dichloro-5-isothiocyanatobenzene
영어명: 3,5-Dichlorophenyl isothiocyanate
분자식: C7H3Cl2NS
분자량: 204.08

이름 및 동의어

3,5-Dichlorophenyl isothiocyanate6590-93-8DTXSID50216114RefChem:91490DTXCID50138605625-608-9JLEMKZDHFGCHLO-UHFFFAOYSA-N1,3-Dichloro-5-isothiocyanatobenzeneMFCD000410721,3-Dichloro-5-isothiocyanato-benzeneBenzene, 1,3-dichloro-5-isothiocyanato-3,5-DICHLOROPHENylisoTHIOCYANATE

이름 더 보기

3,5-dichlorobenzyl isothiocyanate3,5-Dichlorophenyl isothiocyate, 98%3,5-Dichlorophenyl isothiocyanate, 98+%

Benzene,1,3-dichloro-5-isothiocyanato-SCHEMBL14572253,5-dichlorobenzenisothiocyanate3,5-dichloroisothiocyanatoben3,5-dichloroisothiocyanatobenzeneGAA59093SBB093234AKOS005198762

데이터베이스 식별자

CAS: 6590-93-8
PubChem CID: 138776
DTXSID: DTXSID50216114
EC Number: 625-608-9

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: 169

물리화학적 성질

녹는점: 47 · 47-50 °C(lit.)
끓는 점: 274 °C · 274 °C(lit.)
밀도: 1.5271 · 1.5271 (rough estimate)
굴절률: 1.63 · 1.6300 (estimate)
인화점: 230 °F · >230 °F
BRN: 879282 · 879282

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.