1-nitro-4-propoxybenzene

• ChemBase ID: 248134
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [N+](=O)(c1ccc(cc1)OCCC)[O-]
• Canonical SMILES: CCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11NO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3
• InChIKey: AWOXUNCNGSHHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-propoxybenzene
• IUPAC Traditional name: 1-nitro-4-propoxybenzene
• Synonyms: 1-nitro-4-propoxybenzene

Database IDs

• MDL Number: MFCD00043607
• PubChem SID: 164304044
• PubChem CID: 81657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6348891
• LogD (pH = 7.4): 2.6348891
• Log P: 2.6348891
• Molar Refractivity: 49.1185 cm^3
• Polarizability: 18.407618 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%