5-bromo-2-(3-methylbutoxy)benzoic acid

• ChemBase ID: 21758
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: c1(C(=O)O)c(ccc(c1)Br)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1C(=O)O)Br)C
• InChI: InChI=1S/C12H15BrO3/c1-8(2)5-6-16-11-4-3-9(13)7-10(11)12(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: ODXUQTPGYAHSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(3-methylbutoxy)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(3-methylbutoxy)benzoic acid
• Synonyms: 5-Bromo-2-(isopentyloxy)benzoic acid

Database IDs

• MDL Number: MFCD07187802
• PubChem SID: 160985065
• PubChem CID: 11839089

CALCULATED PROPERTIES

• Acid pKa: 3.5634904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9222689
• LogD (pH = 7.4): 0.49739376
• Log P: 3.8528283
• Molar Refractivity: 65.8224 cm^3
• Polarizability: 25.386461 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