3-Bromo-2,2-bis(bromomethyl)propanol

• CAS: 1522-92-5
• Catalog Number: ACM1522925-1
• Category: Other Products
• Molecular Weight: 324.84
• Molecular Formula: C5H9Br3O
• Description: 3-bromo-2,2-bis(bromomethyl)propanol is a white solid. (NTP, 1992)
• Synonyms: Pentaerythritol tribromide
• IUPAC Name: 3-Bromo-2,2-bis(bromomethyl)propan-1-ol
• Canonical SMILES: C(C(CBr)(CBr)CBr)O
• InChI: InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
• InChI Key: QEJPOEGPNIVDMK-UHFFFAOYSA-N
• Boiling Point: 131 °C
• Melting Point: 64-66 °C
• Density: 2.192±0.06 g/cm3
• Solubility: Insoluble (<1 mg/ml at 70.7° F) (NTP, 1992)
• Complexity: 64.3
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• EC Number: 253-057-0
• Exact Mass: 323.8183
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• Monoisotopic Mass: 321.82035
• NSC Number: 20521
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 20.2 Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• XLogP3: 1.9