1,7-dichloroheptan-4-one

• ChemBase ID: 69732
• Molecular Formular: C7H12Cl2O
• Molecular Mass: 183.07558
• Monoisotopic Mass: 182.02652036
• SMILES: C(CCC(=O)CCCCl)Cl
• Canonical SMILES: ClCCCC(=O)CCCCl
• InChI: InChI=1S/C7H12Cl2O/c8-5-1-3-7(10)4-2-6-9/h1-6H2
• InChIKey: SCKUIKDAPAUGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dichloroheptan-4-one
• IUPAC Traditional name: 1,7-dichloroheptan-4-one
• Synonyms: 1,7-Dichloroheptan-4-one

Database IDs

• CAS Number: 40624-07-5
• MDL Number: MFCD00019001
• PubChem SID: 162035457
• PubChem CID: 246749

CALCULATED PROPERTIES

• Acid pKa: 19.26746
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2323153
• LogD (pH = 7.4): 2.2323153
• Log P: 2.2323153
• Molar Refractivity: 44.61 cm^3
• Polarizability: 17.403248 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%