2-methyl-6-nitrophenol

• ChemBase ID: 69334
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(cccc1[N+](=O)[O-])C)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1O)C
• InChI: InChI=1S/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3
• InChIKey: AQDKZPFDOWHRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitrophenol
• IUPAC Traditional name: 2-methyl-6-nitrophenol
• Synonyms: 2-Methyl-6-nitrophenol

Database IDs

• CAS Number: 13073-29-5
• MDL Number: MFCD00031116
• PubChem SID: 162035061
• PubChem CID: 83103

CALCULATED PROPERTIES

• Acid pKa: 7.0528584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1111956
• LogD (pH = 7.4): 1.6227247
• Log P: 2.123086
• Molar Refractivity: 39.4006 cm^3
• Polarizability: 14.612485 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%