4-(hydroxymethyl)-2-nitrophenol

• ChemBase ID: 6698
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1c(cc(c(c1)O)[N+](=O)[O-])CO
• Canonical SMILES: OCc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2
• InChIKey: IMLGJYRKLCMJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2-nitrophenol
• IUPAC Traditional name: 4-(hydroxymethyl)-2-nitrophenol
• Synonyms: 4-Hydroxy-3-nitrobenzyl alcohol

Database IDs

• CAS Number: 41833-13-0
• MDL Number: MFCD00024249
• PubChem SID: 160970005
• PubChem CID: 142550

CALCULATED PROPERTIES

• Acid pKa: 6.36456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.787265
• LogD (pH = 7.4): -0.1892963
• Log P: 0.8423149
• Molar Refractivity: 42.1795 cm^3
• Polarizability: 15.361548 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%