3-bromo-4-(3-methylbutoxy)benzoic acid

• ChemBase ID: 21752
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: C(=O)(c1cc(c(cc1)OCCC(C)C)Br)O
• Canonical SMILES: CC(CCOc1ccc(cc1Br)C(=O)O)C
• InChI: InChI=1S/C12H15BrO3/c1-8(2)5-6-16-11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: KTCWWHPQAHQZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(3-methylbutoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(3-methylbutoxy)benzoic acid
• Synonyms: 3-Bromo-4-(isopentyloxy)benzoic acid

Database IDs

• CAS Number: 881596-09-4
• MDL Number: MFCD07183964
• PubChem SID: 160985059
• PubChem CID: 16641238

CALCULATED PROPERTIES

• Acid pKa: 4.229158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5616984
• LogD (pH = 7.4): 0.8394217
• Log P: 3.8528283
• Molar Refractivity: 65.8224 cm^3
• Polarizability: 25.391108 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%