4-nitronaphthalen-1-ol

• ChemBase ID: 59169
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: [N+](=O)(c1c2c(c(cc1)O)cccc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cccc2)O
• InChI: InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H
• InChIKey: AUIRNGLMBHIITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitronaphthalen-1-ol
• IUPAC Traditional name: 4-nitronaphthalen-1-ol
• Synonyms: 4-nitronaphthalen-1-ol; 4-Nitro-1-naphthol

Database IDs

• CAS Number: 605-62-9
• MDL Number: MFCD02179392
• PubChem SID: 162063932
• PubChem CID: 343829

CALCULATED PROPERTIES

• Acid pKa: 6.74041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5750575
• LogD (pH = 7.4): 1.8685677
• Log P: 2.5991414
• Molar Refractivity: 50.8096 cm^3
• Polarizability: 20.297852 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%