(1S)-1-(3-nitrophenyl)propan-1-ol

• ChemBase ID: 243903
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [N+](=O)(c1cc([C@@H](O)CC)ccc1)[O-]
• Canonical SMILES: CC[C@@H](c1cccc(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H11NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,9,11H,2H2,1H3/t9-/m0/s1
• InChIKey: LSEJDXFJBNGGBI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-nitrophenyl)propan-1-ol
• IUPAC Traditional name: (1S)-1-(3-nitrophenyl)propan-1-ol
• Synonyms: (1S)-1-(3-nitrophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD08064293
• PubChem SID: 164299813
• PubChem CID: 10773741

CALCULATED PROPERTIES

• Acid pKa: 14.225982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0849776
• LogD (pH = 7.4): 2.0849776
• Log P: 2.0849776
• Molar Refractivity: 49.1414 cm^3
• Polarizability: 18.347443 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%