1,2,2,3-tetrabromobutane

• ChemBase ID: 180023
• Molecular Formular: C4H6Br4
• Molecular Mass: 373.70644
• Monoisotopic Mass: 369.72029819
• SMILES: C(C(CBr)(Br)Br)(Br)C
• Canonical SMILES: BrCC(C(Br)C)(Br)Br
• InChI: InChI=1S/C4H6Br4/c1-3(6)4(7,8)2-5/h3H,2H2,1H3
• InChIKey: KAMLVOUBGNUKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2,3-tetrabromobutane
• IUPAC Traditional name: 1,2,2,3-tetrabromobutane
• Synonyms: 1,3-Dibromo-2,2-bis-bromomethyl propane

Database IDs

• CAS Number: 3229-00-3
• PubChem SID: 164235933
• PubChem CID: 44782646

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.524138
• LogD (pH = 7.4): 3.524138
• Log P: 3.524138
• Molar Refractivity: 51.1796 cm^3
• Polarizability: 20.319674 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true