3-ethynylbenzonitrile

• ChemBase ID: 78233
• Molecular Formular: C9H5N
• Molecular Mass: 127.1427
• Monoisotopic Mass: 127.04219917
• SMILES: N#Cc1cc(ccc1)C#C
• Canonical SMILES: C#Cc1cccc(c1)C#N
• InChI: InChI=1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H
• InChIKey: OFXNEEFXYBSZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylbenzonitrile
• IUPAC Traditional name: 3-ethynylbenzonitrile
• Synonyms: 3-Cyanoethynylbenzene; 3-Ethynylbenzonitrile; 3-ETHYNYL-BENZONITRILE

Database IDs

• CAS Number: 171290-53-2
• MDL Number: MFCD08669429
• PubChem SID: 162043027
• PubChem CID: 12088964

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9801773
• LogD (pH = 7.4): 1.9801773
• Log P: 1.9801773
• Molar Refractivity: 36.9519 cm^3
• Polarizability: 14.752788 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%