3,6-dibromonaphthalene-2,7-diol

• ChemBase ID: 15958
• Molecular Formular: C10H6Br2O2
• Molecular Mass: 317.96144
• Monoisotopic Mass: 315.87345343
• SMILES: c1c(c(cc2cc(c(cc12)O)Br)Br)O
• Canonical SMILES: Oc1cc2cc(O)c(cc2cc1Br)Br
• InChI: InChI=1S/C10H6Br2O2/c11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13/h1-4,13-14H
• InChIKey: UAECXNARJOIHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromonaphthalene-2,7-diol
• IUPAC Traditional name: 3,6-dibromonaphthalene-2,7-diol
• Synonyms: 3,6-Dibromo-2,7-dihydroxynaphthalene; 3,6-Dibromonaphthalene-2,7-diol

Database IDs

• CAS Number: 96965-79-6
• MDL Number: MFCD00277643
• PubChem SID: 160979265
• PubChem CID: 2795148

CALCULATED PROPERTIES

• Acid pKa: 7.606682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8897305
• LogD (pH = 7.4): 3.661062
• Log P: 3.8930972
• Molar Refractivity: 61.7156 cm^3
• Polarizability: 24.73736 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%