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

• ChemBase ID: 267966
• Molecular Formular: C12H13BrO3
• Molecular Mass: 285.13382
• Monoisotopic Mass: 284.00480628
• SMILES: C1(C(=O)O)(c2ccc(cc2)Br)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
• InChIKey: VTAWBRQRLDUOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1152567-60-6
• MDL Number: MFCD10693768
• PubChem SID: 164323876
• PubChem CID: 43119054

CALCULATED PROPERTIES

• Acid pKa: 3.3688762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53892577
• LogD (pH = 7.4): -0.75434333
• Log P: 2.656231
• Molar Refractivity: 63.6132 cm^3
• Polarizability: 24.723898 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%; 98%