(3-nitronaphthalen-2-yl)methanol

• ChemBase ID: 175259
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1ccc2c(c1)cc(c(c2)CO)[N+](=O)[O-]
• Canonical SMILES: OCc1cc2ccccc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO3/c13-7-10-5-8-3-1-2-4-9(8)6-11(10)12(14)15/h1-6,13H,7H2
• InChIKey: YLIFSPRRWWMMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitronaphthalen-2-yl)methanol
• IUPAC Traditional name: (3-nitronaphthalen-2-yl)methanol
• Synonyms: 2-Nitro-3-naphthalenemethanol; 3-Nitro-2-naphthalenemethanol; 3-Nitronaphthalene-2-methanol

Database IDs

• CAS Number: 73428-04-3
• PubChem SID: 164231169
• PubChem CID: 4076989

CALCULATED PROPERTIES

• Acid pKa: 14.304335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.135357
• LogD (pH = 7.4): 2.135357
• Log P: 2.135357
• Molar Refractivity: 56.6488 cm^3
• Polarizability: 22.1421 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Acetronitrile; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Crystalline Solid
• Melting Point: 118-119°C

Safety Information

• Storage Warning: Store in Freezer

DETAILS

Toronto Research Chemicals - N496850

A photocleavable protecting group for carboxylic acids

REFERENCES

• Wani, M., et al.: J. Med. Chem., 23, 554 (1980)