3-bromo-4-butoxybenzoic acid

• ChemBase ID: 21745
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: C(=O)(c1cc(c(cc1)OCCCC)Br)O
• Canonical SMILES: CCCCOc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(11(13)14)7-9(10)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: BVBNHQFKCXIFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-butoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-butoxybenzoic acid
• Synonyms: 3-Bromo-4-butoxybenzoic acid

Database IDs

• CAS Number: 450416-09-8
• MDL Number: MFCD06662499
• PubChem SID: 160985052
• PubChem CID: 4778968

CALCULATED PROPERTIES

• Polarizability: 23.578163 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.229172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2746925
• LogD (pH = 7.4): 0.55241245
• Log P: 3.565809
• Molar Refractivity: 61.2738 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%