4-(3-bromophenyl)oxane-4-carboxylic acid

• ChemBase ID: 260861
• Molecular Formular: C12H13BrO3
• Molecular Mass: 285.13382
• Monoisotopic Mass: 284.00480628
• SMILES: C1(C(=O)O)(c2cc(Br)ccc2)CCOCC1
• Canonical SMILES: Brc1cccc(c1)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
• InChIKey: QQHCLIPWQURSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(3-bromophenyl)oxane-4-carboxylic acid
• Synonyms: 4-(3-bromophenyl)oxane-4-carboxylic acid

Database IDs

• CAS Number: 179420-77-0
• MDL Number: MFCD11642684
• PubChem SID: 164316771
• PubChem CID: 11254633

CALCULATED PROPERTIES

• Acid pKa: 3.3450322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51619285
• LogD (pH = 7.4): -0.7599351
• Log P: 2.656231
• Molar Refractivity: 63.6132 cm^3
• Polarizability: 24.723923 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%