2,2-dichlorobutane

• ChemBase ID: 106972
• Molecular Formular: C4H8Cl2
• Molecular Mass: 127.01232
• Monoisotopic Mass: 126.00030562
• SMILES: CCC(C)(Cl)Cl
• Canonical SMILES: CCC(Cl)(Cl)C
• InChI: InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3
• InChIKey: BSRTYNDWQXVCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichlorobutane
• IUPAC Traditional name: butane, 2,2-dichloro-
• Synonyms: 2,2-DICHLOROBUTANE

Database IDs

• CAS Number: 4279-22-5
• PubChem SID: 162092930
• PubChem CID: 521118

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4034066
• LogD (pH = 7.4): 2.4034066
• Log P: 2.4034066
• Molar Refractivity: 30.7712 cm^3
• Polarizability: 11.80574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202097

MP Biomedicals Rare Chemical collection