1-Isothiocyanato-2,4-dimethylbenzene

HCID 142386

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 39842-01-8
標準SMILES: Cc1ccc(N=C=S)c(C)c1
InChIKey: HOHSBFCSOARUBF-UHFFFAOYSA-N
分子式: C9H9NS
平均分子量: 163.24 g/mol
単同位体質量: 163.04557029

名称と識別子

優先名称: 1-Isothiocyanato-2,4-dimethylbenzene
IUPAC: 1-isothiocyanato-2,4-dimethylbenzene
英語名: xylyl isothiocyanate
分子式: C9H9NS
分子量: 163.23946

名称と別名

39842-01-81-Isothiocyanato-2,4-dimethylbenzeneDTXSID20960410RefChem:433390DTXCID801388267635-358-22,4-Dimethylphenyl isothiocyanateXylyl isothiocyanate2,4-Dimethylphenylisothiocyanate71685-97-7MFCD000220542,4-xylyl isothiocyanate

名称をさらに表示

Benzene,isothiocyanatodimethyl- (9CI)

2,4-dimethyl-phenyl isothiocyanateGEO-01213AKOS0002689521-Isothiocyanato-2,4-dimethylbenzene #SY0789142,4-dimethylbenzenisothiocyanateEINECS 275-839-01-isothiocyanato-2,4-dimethyl benzene

データベース識別子

CAS: 39842-01-8、71685-97-7
PubChem CID: 142386
DTXSID: DTXSID20960410
EC Number: 275-839-0、635-358-2
Nikkaji: J410.657A

物性

構造計算による物性

XLogP: 4.1
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 172

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, 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, P333+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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.