5-Chloro-2-methylphenyl isothiocyanate

HCID 29519CAS 19241-36-2

기본 정보

표준 SMILES: Cc1ccc(Cl)cc1N=C=S
InChIKey: VDBDGAPNWNWUSA-UHFFFAOYSA-N
분자식: C8H6ClNS
평균 분자량: 183.66 g/mol
단동위원소 질량: 182.99094787

이름 및 식별자

우선 이름: 5-Chloro-2-methylphenyl isothiocyanate
IUPAC: 4-chloro-2-isothiocyanato-1-methylbenzene
영어명: 5-Chloro-2-methylphenyl isothiocyanate
분자식: C8H6ClNS
분자량: 183.66

이름 및 동의어

5-Chloro-2-methylphenyl isothiocyanateRefChem:534607624-883-219241-36-24-chloro-2-isothiocyanato-1-methylbenzeneBenzene, 4-chloro-2-isothiocyanato-1-methyl-ISOTHIOCYANIC ACID, 5-CHLORO-o-TOLYL ESTER5-Chloro-o-tolyl isothiocyanateMFCD000468015-Chloro-2-methylphenylisothiocyanateFJ2Z26D9ZSNSC-134677

이름 더 보기

5-chloro-o-tolylisothiocyanate4-Chloro-2-isothiocyanatotolueneisothiocyanicacid,5-chloro-o-tolylester5-Chloro-2-methylphenyl isothiocyate, 98%5-chloride-2-methylbenzene isothiocyanate97% 5-Chloro-2-methylphenyl isothiocyanate5-Chloro-2-methylphenyl isothiocyanate-97%

4-chloro-2-isothiocyanato-1-methyl-benzeneNSC 134677BRN 2717659NSC134677UNII-FJ2Z26D9ZS3-12-00-01913 (Beilstein Handbook Reference)SCHEMBL1021320SCHEMBL30157452

데이터베이스 식별자

CAS: 19241-36-2
PubChem CID: 29519
DTXSID: DTXSID00172832
UNII: FJ2Z26D9ZS
EC Number: 624-883-2
Nikkaji: J41.493J

물성

구조 계산 물성

XLogP: 4.3
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

끓는 점: 268 · 268-272 °C(lit.)
밀도: 1.248 g/mL · 1.248 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.646(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
Specific Gravity: 1.248 · 1.248
BRN: 2717659 · 2717659

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.