4-phenyloxane-4-carbonyl chloride

• ChemBase ID: 87380
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: O1CCC(c2ccccc2)(CC1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H13ClO2/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: MNCVQLSKZIVCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxane-4-carbonyl chloride
• IUPAC Traditional name: 4-phenyloxane-4-carbonyl chloride
• Synonyms: 4-phenyltetrahydropyran-4-carbonyl chloride; 4-(Chlorocarbonyl)-4-phenyltetrahydro-2H-pyran, [4-(Chlorocarbonyl)tetrahydro-2H-pyran-4-yl]benzene; 4-Phenyltetrahydro-2H-pyran-4-carbonyl chloride

Database IDs

• CAS Number: 100119-45-7
• MDL Number: MFCD09903692
• PubChem SID: 162074483
• PubChem CID: 24273634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.420808
• LogD (pH = 7.4): 2.420808
• Log P: 2.420808
• Molar Refractivity: 59.8489 cm^3
• Polarizability: 23.27571 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54.5°C
• Partition Coefficient: 3.371

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 95+%