3-Chloro-6-isothiocyanatotoluene

HCID 90021CAS 23165-53-9

기본 정보

표준 SMILES: Cc1cc(Cl)ccc1N=C=S
InChIKey: XTYLRVPBHHRTMS-UHFFFAOYSA-N
분자식: C8H6ClNS
평균 분자량: 183.66 g/mol
단동위원소 질량: 182.99094787

이름 및 식별자

우선 이름: 3-Chloro-6-isothiocyanatotoluene
IUPAC: 4-chloro-1-isothiocyanato-2-methylbenzene
영어명: 4-Chloro-2-methylphenyl isothiocyanate
분자식: C8H6ClNS
분자량: 183.66

이름 및 동의어

4-Chloro-1-isothiocyanato-2-methylbenzeneBenzene, 4-chloro-1-isothiocyanato-2-methyl-3-Chloro-6-isothiocyanatotolueneWV8FP23VBEEINECS 245-472-0DTXSID60177747RefChem:93480DTXCID20100238245-472-0XTYLRVPBHHRTMS-UHFFFAOYSA-N23165-53-94-Chloro-2-methylphenyl isothiocyanate

이름 더 보기

4-Chloro-o-tolyl isothiocyanate4-Chloro-2-methylphenyl isothiocyate, 98%4-Chloro-2-methylphenyl isothiocyanate-97%

4-Chloro-2-methylphenylisothiocyanateMFCD000410894-Chloro-2-methyl isothiocyanate4-chloro-2-methylbenzenisothiocyanate4-chloro-2-methyl-phenyl isothiocyanate2-methyl-4-chlorophenyl isothiocyanateUNII-WV8FP23VBESCHEMBL1457266

데이터베이스 식별자

CAS: 23165-53-9
PubChem CID: 90021
DTXSID: DTXSID60177747
UNII: WV8FP23VBE
EC Number: 245-472-0
Nikkaji: J265.477F

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: 177

물리화학적 성질

녹는점: 33 · 33-35°C
끓는 점: 88 · 88-90°C 0,4mm
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
인화점: 88 · 88-90°C/0.4mm
BRN: 2963683 · 2963683

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.