3-bromo-5-ethoxy-4-(3-methylbutoxy)benzoic acid

• ChemBase ID: 233021
• Molecular Formular: C14H19BrO4
• Molecular Mass: 331.20226
• Monoisotopic Mass: 330.04667109
• SMILES: c1(c(cc(C(=O)O)cc1OCC)Br)OCCC(C)C
• Canonical SMILES: CCOc1cc(cc(c1OCCC(C)C)Br)C(=O)O
• InChI: InChI=1S/C14H19BrO4/c1-4-18-12-8-10(14(16)17)7-11(15)13(12)19-6-5-9(2)3/h7-9H,4-6H2,1-3H3,(H,16,17)
• InChIKey: RQWBEMFVGUCFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethoxy-4-(3-methylbutoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-5-ethoxy-4-(3-methylbutoxy)benzoic acid
• Synonyms: 3-bromo-5-ethoxy-4-(3-methylbutoxy)benzoic acid

Database IDs

• MDL Number: MFCD04632080
• PubChem SID: 164288931
• PubChem CID: 2412440

CALCULATED PROPERTIES

• Acid pKa: 4.0040126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5463352
• LogD (pH = 7.4): 0.89520097
• Log P: 4.0519648
• Molar Refractivity: 77.0342 cm^3
• Polarizability: 29.7685 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.831

Product Information

• Purity: 95%