3-(furan-2-yl)-3-oxopropanenitrile

• ChemBase ID: 81005
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: N#CCC(=O)c1ccco1
• Canonical SMILES: N#CCC(=O)c1ccco1
• InChI: InChI=1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
• InChIKey: RZNSHBXVTAHWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(furan-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(Fur-2-yl)-3-oxopropanenitrile; 2-Furoylacetonitrile; 3-(2-furyl)-3-oxopropanenitrile; 2-呋喃甲酰乙腈

Database IDs

• CAS Number: 31909-58-7
• EC Number: 000-000-0
• MDL Number: MFCD00052210
• Beilstein Number: 111902
• PubChem SID: 24881123; 162068124
• PubChem CID: 141671

CALCULATED PROPERTIES

• Acid pKa: 11.322081
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5413166
• LogD (pH = 7.4): 0.54126537
• Log P: 0.5413173
• Molar Refractivity: 34.1751 cm^3
• Polarizability: 12.673853 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C; 81-85 °C(lit.)
• Partition Coefficient: -0.426

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5NO2

DETAILS

Sigma Aldrich - 586528

Packaging
5 g in glass bottle