3-(cyclopropylamino)propanenitrile

• ChemBase ID: 8929
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: N(CCC#N)C1CC1
• Canonical SMILES: N#CCCNC1CC1
• InChI: InChI=1S/C6H10N2/c7-4-1-5-8-6-2-3-6/h6,8H,1-3,5H2
• InChIKey: OZHWHTICSNFGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylamino)propanenitrile
• IUPAC Traditional name: 3-(cyclopropylamino)propanenitrile
• Synonyms: 3-(3-Cyclopropylamino)propionitrile; 3-(Cyclopropylamino)propionitrile; 3-(cyclopropylamino)propanenitrile; 3-(环丙基氨基)丙腈

Database IDs

• CAS Number: 58196-47-7
• MDL Number: MFCD00060285
• PubChem SID: 160972236; 24879853
• PubChem CID: 143537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1318548
• LogD (pH = 7.4): -0.43948942
• Log P: 0.045630977
• Molar Refractivity: 31.6679 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/20mm; 90-92 °C/12 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.96; 0.980 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4550(lit.)
• Hydrophobicity(logP): -0.363

Safety Information

• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: C3H5NHCH2CH2CN

DETAILS

Sigma Aldrich - 560200

Packaging
1, 5 g in glass bottle