CAS 7097-89-4 (2-Isothiocyanatoethyl)dimethylamine (HCID 3853726)

基本情報

CAS: 7097-89-4
標準SMILES: CN(C)CCN=C=S
InChIKey: XNBOXPBFVNNCFD-UHFFFAOYSA-N
分子式: C5H10N2S
平均分子量: 130.21 g/mol
単同位体質量: 130.05646932

名称と識別子

優先名称: (2-Isothiocyanatoethyl)dimethylamine
IUPAC: 2-isothiocyanato-N,N-dimethylethanamine
英語名: (2-Isothiocyanato-ethyl)-dimethyl-amine
分子式: C5H10N2S
分子量: 130.21

名称と別名

(2-isothiocyanatoethyl)dimethylamineRefChem:395948816-147-67097-89-4(2-Isothiocyanato-ethyl)-dimethyl-amine2-isothiocyanato-N,N-dimethylethanamineEthanamine,2-isothiocyanato-N,N-dimethyl-2-dimethylaminoethyl isothiocyanateMFCD03147279SCHEMBL1268079DTXSID80397364XNBOXPBFVNNCFD-UHFFFAOYSA-N

名称をさらに表示

Ethanamine, 2-isothiocyanato-N,N-dimethyl-

N,N-dimethylaminoethylisothiocyanate2-dimethylamino-ethyl isothiocyanateAKOS000115257BS-128462-Isothiocyanato-N,N-dimethylethan-1-amineEN300-01252G43093

データベース識別子

CAS: 7097-89-4
PubChem CID: 3853726
DTXSID: DTXSID80397364
EC Number: 816-147-6
Nikkaji: J26.212I

物性

構造計算による物性

XLogP: 1.6
極性表面積: 47.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 94.6

物理化学的性質

沸点: 82 · 82-85 °C(Press: 12 Torr)
比重(密度): 0.96 · 0.96±0.1 g/cm3(Predicted)
酸解離定数(Pka): 8.51 · 8.51±0.28(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P354+P338, P317, P330, P342+P316, P370+P378, P403, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.