2,2-dibromopropane

• ChemBase ID: 90316
• Molecular Formular: C3H6Br2
• Molecular Mass: 201.88774
• Monoisotopic Mass: 199.88362419
• SMILES: BrC(C)(C)Br
• Canonical SMILES: CC(Br)(Br)C
• InChI: InChI=1S/C3H6Br2/c1-3(2,4)5/h1-2H3
• InChIKey: ARITXYXYCOZKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromopropane
• IUPAC Traditional name: propane, 2,2-dibromo-
• Synonyms: 2,2-Dibromopropane

Database IDs

• CAS Number: 594-16-1
• MDL Number: MFCD00000119
• PubChem SID: 162077136
• PubChem CID: 11658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6424348
• LogD (pH = 7.4): 1.6424348
• Log P: 1.6424348
• Molar Refractivity: 31.9356 cm^3
• Polarizability: 12.200975 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114°C
• Flash Point: >110°C
• Density: 1.78

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive