4-phenyloxane-4-carboxylic acid

• ChemBase ID: 30904
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(C(=O)O)(c2ccccc2)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H14O3/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
• InChIKey: BWHJLSRDMNLSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-phenyloxane-4-carboxylic acid
• Synonyms: 4-phenyltetrahydropyran-4-carboxylic acid; 4-Carboxy-4-phenyloxane; 4-Carboxy-4-phenyltetrahydro-2H-pyran; (4-Carboxytetrahydro-2H-pyran-4-yl)benzene; 4-Phenyltetrahydro-2H-pyran-4-carboxylic acid; 4-Phenyl-tetrahydro-pyran-4-carboxylic acid

Database IDs

• CAS Number: 182491-21-0
• MDL Number: MFCD00085758
• PubChem SID: 160994211
• PubChem CID: 4138553

CALCULATED PROPERTIES

• Acid pKa: 4.354502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7137657
• LogD (pH = 7.4): -1.0351735
• Log P: 1.8874784
• Molar Refractivity: 55.9904 cm^3
• Polarizability: 21.854301 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Partition Coefficient: 2.471
• Hydrophobicity(logP): 1.036

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds