3-bromo-5-tert-butylbenzene-1,2-diol

• ChemBase ID: 310666
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: c1(c(cc(cc1O)C(C)(C)C)Br)O
• Canonical SMILES: Oc1cc(cc(c1O)Br)C(C)(C)C
• InChI: InChI=1S/C10H13BrO2/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,12-13H,1-3H3
• InChIKey: XGWHVLKOISKVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-tert-butylbenzene-1,2-diol
• IUPAC Traditional name: 3-bromo-5-tert-butylbenzene-1,2-diol
• Synonyms: 3-bromo-5-tert-butylbenzene-1,2-diol

Database IDs

• CAS Number: 38475-36-4
• MDL Number: MFCD00168258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6794486
• LogD (pH = 7.4): 3.6437125
• Log P: 3.679924
• Molar Refractivity: 56.3085 cm^3
• Polarizability: 21.643284 Å^3
• Polar Surface Area: 40.46 Å^2