4-(3,3-dimethyl-2-oxobutoxy)benzoyl chloride

• ChemBase ID: 117684
• Molecular Formular: C13H15ClO3
• Molecular Mass: 254.7094
• Monoisotopic Mass: 254.07097202
• SMILES: C(=O)(c1ccc(OCC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)COc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C13H15ClO3/c1-13(2,3)11(15)8-17-10-6-4-9(5-7-10)12(14)16/h4-7H,8H2,1-3H3
• InChIKey: GDASSXSBNAWSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethyl-2-oxobutoxy)benzoyl chloride
• IUPAC Traditional name: 4-(3,3-dimethyl-2-oxobutoxy)benzoyl chloride
• Synonyms: 4-(3,3-dimethyl-2-oxobutoxy)benzoyl chloride

Database IDs

• MDL Number: MFCD16653273
• PubChem SID: 162089999
• PubChem CID: 45496675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6136324
• LogD (pH = 7.4): 3.6136324
• Log P: 3.6136324
• Molar Refractivity: 66.974 cm^3
• Polarizability: 25.894186 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.321

Product Information

• Purity: 95+%