CAS 58196-47-7 3-(Cyclopropylamino)propionitrile (HCID 143537)

基本情報

CAS: 58196-47-7
標準SMILES: N#CCCNC1CC1
InChIKey: OZHWHTICSNFGBZ-UHFFFAOYSA-N
分子式: C6H10N2
平均分子量: 110.16 g/mol
単同位体質量: 110.08439833

名称と識別子

優先名称: 3-(Cyclopropylamino)propionitrile
IUPAC: 3-(cyclopropylamino)propanenitrile
英語名: 3-(Cyclopropylamino)propionitrile
分子式: C6H10N2
分子量: 110.16

名称と別名

3-(Cyclopropylamino)propionitrile58196-47-7DTXSID60206940RefChem:92602DTXCID90129431OZHWHTICSNFGBZ-UHFFFAOYSA-N3-(Cyclopropylamino)propanenitrile3-(3-cyclopropylamino)propionitrileMFCD00060285N-(2-Cyanoethyl)-N-(cyclopropyl)amine3-cyclopropylamino-propionitrileSCHEMBL1190555

名称をさらに表示

Propanenitrile, 3-(cyclopropylamino)-3-(Cyclopropylamino)propionitrile 97%

SCHEMBL2452513ICA196473-(Cyclopropylamino)propanenitrile #AKOS005261036AT25787FS-48883-(Cyclopropylamino)propionitrile, 97%BP-10218

データベース識別子

CAS: 58196-47-7
PubChem CID: 143537
DTXSID: DTXSID60206940
EC Number: 673-979-0
Nikkaji: J3.182.124J

物性

構造計算による物性

XLogP: 0.6
極性表面積: 35.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 107

物理化学的性質

沸点: 90 · 90-92 °C/12 mmHg (lit.)
比重(密度): 0.98 g/mL · 0.980 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4550(lit.)
闪点: 217 °F · 217 °F
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 6.97 · 6.97±0.20(Predicted)
InChI: 1S/C6H10N2/c7-4-1-5-8-6-2-3-6/h6,8H,1-3,5H2
InChIKey: OZHWHTICSNFGBZ-UHFFFAOYSA-N
SMILES: N#CCCNC1CC1
CAS データベース: 58196 · 58196-47-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.