1-(4-methyl-3-nitrophenyl)ethan-1-ol

• ChemBase ID: 236670
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [N+](=O)(c1cc(ccc1C)C(O)C)[O-]
• Canonical SMILES: CC(c1ccc(c(c1)[N+](=O)[O-])C)O
• InChI: InChI=1S/C9H11NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5,7,11H,1-2H3
• InChIKey: AFEJLWMIIDXXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-methyl-3-nitrophenyl)ethanol
• Synonyms: 1-(4-methyl-3-nitrophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD12183777
• PubChem SID: 164292580
• PubChem CID: 43498322

CALCULATED PROPERTIES

• Acid pKa: 14.566232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0758767
• LogD (pH = 7.4): 2.0758767
• Log P: 2.0758767
• Molar Refractivity: 49.6586 cm^3
• Polarizability: 18.275124 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%