1-nitro-4-(prop-2-yn-1-yl)benzene

• ChemBase ID: 802534
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(ccc(cc1)CC#C)[N+](=O)[O-]
• Canonical SMILES: C#CCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h1,4-7H,3H2
• InChIKey: QEXATVFEDHQPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(prop-2-yn-1-yl)benzene
• IUPAC Traditional name: 1-nitro-4-(prop-2-yn-1-yl)benzene
• Synonyms: 1-NITRO-4-(2-PROPYN-1-YL)-BENZENE

Database IDs

• CAS Number: 944896-91-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5086339
• LogD (pH = 7.4): 2.5086339
• Log P: 2.5086339
• Molar Refractivity: 45.0833 cm^3
• Polarizability: 16.612072 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%