5-bromo-2-(propan-2-yloxy)benzoic acid hydrochloride

• ChemBase ID: 21773
• Molecular Formular: C10H12BrClO3
• Molecular Mass: 295.55748
• Monoisotopic Mass: 293.96583392
• SMILES: c1(c(OC(C)C)ccc(c1)Br)C(=O)O.Cl
• Canonical SMILES: CC(Oc1ccc(cc1C(=O)O)Br)C.Cl
• InChI: InChI=1S/C10H11BrO3.ClH/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13;/h3-6H,1-2H3,(H,12,13);1H
• InChIKey: OGVMEFGEEHWFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yloxy)benzoic acid hydrochloride
• IUPAC Traditional name: 5-bromo-2-isopropoxybenzoic acid hydrochloride
• Synonyms: 5-Bromo-2-isopropoxybenzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506405
• PubChem SID: 160985080
• PubChem CID: 46735773

CALCULATED PROPERTIES

• Acid pKa: 3.5576468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0791029
• LogD (pH = 7.4): -0.34206182
• Log P: 3.0152931
• Molar Refractivity: 56.5676 cm^3
• Polarizability: 21.764732 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false