1-nitro-3-(phenylsulfanyl)benzene

• ChemBase ID: 268157
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: [N+](=O)(c1cc(Sc2ccccc2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)Sc1ccccc1
• InChI: InChI=1S/C12H9NO2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H
• InChIKey: LHVHVBIVNJWKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(phenylsulfanyl)benzene
• IUPAC Traditional name: 1-nitro-3-(phenylsulfanyl)benzene
• Synonyms: 1-nitro-3-(phenylsulfanyl)benzene

Database IDs

• MDL Number: MFCD00096275
• PubChem SID: 164324067
• PubChem CID: 142232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1019793
• LogD (pH = 7.4): 4.1019793
• Log P: 4.1019793
• Molar Refractivity: 66.0668 cm^3
• Polarizability: 24.810291 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%