2,3-다이메틸하이드로이소사이아네이트

2,3-Dimethylphenylisothiocyanate

HCID 137068CAS 1539-20-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc(N=C=S)c1C
InChIKey: VASTZUGVKHOFPE-UHFFFAOYSA-N
분자식: C9H9NS
평균 분자량: 163.24 g/mol
단동위원소 질량: 163.04557029

이름 및 식별자

우선 이름: 2,3-Dimethylphenylisothiocyanate
IUPAC: 1-isothiocyanato-2,3-dimethylbenzene
현지명: 2,3-다이메틸하이드로이소사이아네이트
영어명: 2,3-Dimethylphenyl isothiocyanate
분자식: C9H9NS
분자량: 163.24

이름 및 동의어

1539-20-42,3-DimethylphenylisothiocyanateDTXSID50165476RefChem:81866DTXCID8087967VASTZUGVKHOFPE-UHFFFAOYSA-N2,3-Dimethylphenyl Isothiocyanate1-Isothiocyanato-2,3-dimethylbenzeneBenzene,1-isothiocyanato-2,3-dimethyl-MFCD000410642,3-dimethylbenzenisothiocyanate1-isothiocyanato-2,3-dimethyl-benzene

이름 더 보기

2,3-다이메틸하이드로이소사이아네이트AKOS B016334AKOS BBS-00004435ART-CHEM-BB B0163342,3-Dimethylisothiocyanatobenzene2,3-Dimethylphenyl isothiocyate, 99%Benzene, 1-isothiocyanato-2,3-dimethyl-

2,3-Xylyl isothiocyanatedimethylphenyl isothio cyanateSCHEMBL9443132,3-dimethylphenyl-isothiocyanateHMS1721H112,3-dimethyl-phenyl isothiocyanateSBB017402AKOS000268959

데이터베이스 식별자

CAS: 1539-20-4
PubChem CID: 137068
DTXSID: DTXSID50165476
EC Number: 670-473-1

물성

구조 계산 물성

XLogP: 4.1
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: 172

물리화학적 성질

녹는점: 22 · 22-23 °C
끓는 점: 128 °C · 128 °C
밀도: 1.08 · 1.08

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

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