1-bromo-3-chloro-2-methylpropane

• ChemBase ID: 110507
• Molecular Formular: C4H8BrCl
• Molecular Mass: 171.46332
• Monoisotopic Mass: 169.94978994
• SMILES: CC(CCl)CBr
• Canonical SMILES: ClCC(CBr)C
• InChI: InChI=1S/C4H8BrCl/c1-4(2-5)3-6/h4H,2-3H2,1H3
• InChIKey: ZKDOQFPDSUOLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-2-methylpropane
• IUPAC Traditional name: 1-bromo-3-chloro-2-methylpropane
• Synonyms: 1-BROMO-3-CHLORO-2-METHYLPROPANE

Database IDs

• CAS Number: 6974-77-2
• EC Number: 230-224-6
• MDL Number: MFCD00000955
• PubChem SID: 162095882
• PubChem CID: 95566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2252831
• LogD (pH = 7.4): 2.2252831
• Log P: 2.2252831
• Molar Refractivity: 32.9209 cm^3
• Polarizability: 12.80256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05215318

MP Biomedicals Rare Chemical collection