[2,5-dibromo-4-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 180361
• Molecular Formular: C8H8Br2O2
• Molecular Mass: 295.95592
• Monoisotopic Mass: 293.8891035
• SMILES: c1(c(cc(c(c1)Br)CO)Br)CO
• Canonical SMILES: OCc1cc(Br)c(cc1Br)CO
• InChI: InChI=1S/C8H8Br2O2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2,11-12H,3-4H2
• InChIKey: ALNZHGZKERXBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-dibromo-4-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [2,5-dibromo-4-(hydroxymethyl)phenyl]methanol
• Synonyms: 2,5-Dibromo-1,4-benzenedimethanol

Database IDs

• CAS Number: 395059-21-9
• PubChem SID: 164236271
• PubChem CID: 17959096

CALCULATED PROPERTIES

• Acid pKa: 14.385089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9760516
• LogD (pH = 7.4): 1.9760514
• Log P: 1.9760516
• Molar Refractivity: 54.9354 cm^3
• Polarizability: 21.190216 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true