1,3-dichloro-2,2-dimethylpropane

• ChemBase ID: 108888
• Molecular Formular: C5H10Cl2
• Molecular Mass: 141.0389
• Monoisotopic Mass: 140.01595568
• SMILES: CC(C)(CCl)CCl
• Canonical SMILES: ClCC(CCl)(C)C
• InChI: InChI=1S/C5H10Cl2/c1-5(2,3-6)4-7/h3-4H2,1-2H3
• InChIKey: KTWNITKLQPCZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2,2-dimethylpropane
• IUPAC Traditional name: 1,3-dichloro-2,2-dimethylpropane
• Synonyms: 1,3-DICHLORO-2,2-DIMETHYLPROPANE

Database IDs

• CAS Number: 29559-55-5
• PubChem SID: 162094469
• PubChem CID: 122408

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5321395
• LogD (pH = 7.4): 2.5321395
• Log P: 2.5321395
• Molar Refractivity: 34.2803 cm^3
• Polarizability: 13.616223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209112

MP Biomedicals Rare Chemical collection