4-[(2-bromophenyl)methyl]oxane-4-carboxylic acid

• ChemBase ID: 71569
• Molecular Formular: C13H15BrO3
• Molecular Mass: 299.1604
• Monoisotopic Mass: 298.02045634
• SMILES: C1OCCC(C1)(C(=O)O)Cc1c(cccc1)Br
• Canonical SMILES: OC(=O)C1(CCOCC1)Cc1ccccc1Br
• InChI: InChI=1S/C13H15BrO3/c14-11-4-2-1-3-10(11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
• InChIKey: KNUKYJSOCAESOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-bromophenyl)methyl]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-bromophenyl)methyl]oxane-4-carboxylic acid
• Synonyms: 4-(2-Bromobenzyl)tetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• PubChem SID: 162104004
• PubChem CID: 46958582

CALCULATED PROPERTIES

• Acid pKa: 3.5279357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1359979
• LogD (pH = 7.4): -0.26605335
• Log P: 3.1007996
• Molar Refractivity: 68.2142 cm^3
• Polarizability: 26.540564 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT