3-(2-oxopyrrolidin-1-yl)propanenitrile

• ChemBase ID: 148760
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C1CC(=O)N(C1)CCC#N
• Canonical SMILES: N#CCCN1CCCC1=O
• InChI: InChI=1S/C7H10N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-3,5-6H2
• InChIKey: DJTLPNRULHJYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)propanenitrile
• Synonyms: 2-Oxo-1-pyrrolidinepropionitrile; 3-(2-oxopyrrolidin-1-yl)propanenitrile; 2-氧代-1-吡咯烷丙腈

Database IDs

• CAS Number: 7663-76-5
• MDL Number: MFCD00020874
• PubChem SID: 162242935; 24848285
• PubChem CID: 352624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5829885
• LogD (pH = 7.4): -0.5829883
• Log P: -0.5829883
• Molar Refractivity: 36.9179 cm^3
• Polarizability: 13.973085 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-140 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)
• Vapor Pressure: 0.28 psi ( 20 °C)
• Hydrophobicity(logP): -0.535

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10N2O

DETAILS

Sigma Aldrich - 136557

Packaging
100, 500 mL in glass bottle