4-(pyren-1-yl)butanoyl chloride

• ChemBase ID: 177137
• Molecular Formular: C20H15ClO
• Molecular Mass: 306.7855
• Monoisotopic Mass: 306.08114278
• SMILES: c1ccc2c3c1ccc1c3c(cc2)ccc1CCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C20H15ClO/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2
• InChIKey: BZRMDRDSRVMJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyren-1-yl)butanoyl chloride
• IUPAC Traditional name: 4-(pyren-1-yl)butanoyl chloride
• Synonyms: 4-(1-Pyrene)butyryl Chloride; 1-Pyrenebutanoyl Chloride; 1-Pyrenebutyric Acid Chloride; 1-Pyrenebutyryl Chloride

Database IDs

• CAS Number: 63549-37-1
• PubChem SID: 164233047
• PubChem CID: 3451677

CALCULATED PROPERTIES

• Acid pKa: 19.99569
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.344143
• LogD (pH = 7.4): 5.344143
• Log P: 5.344143
• Molar Refractivity: 91.0907 cm^3
• Polarizability: 38.917038 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White to Beige Solid
• Melting Point: 75-78°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere