3-bromo-2,2-bis(bromomethyl)propan-1-ol

• ChemBase ID: 67663
• Molecular Formular: C5H9Br3O
• Molecular Mass: 324.83636
• Monoisotopic Mass: 321.82035091
• SMILES: C(C(CBr)(CBr)CBr)O
• Canonical SMILES: OCC(CBr)(CBr)CBr
• InChI: InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
• InChIKey: QEJPOEGPNIVDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,2-bis(bromomethyl)propan-1-ol
• IUPAC Traditional name: 3-bromo-2,2-bis(bromomethyl)propan-1-ol
• Synonyms: 3-Bromo-2,2-bis(bromomethyl)propanol

Database IDs

• CAS Number: 1522-92-5
• MDL Number: MFCD00021982
• PubChem SID: 162033398
• PubChem CID: 15206

CALCULATED PROPERTIES

• Acid pKa: 15.029937
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8816749
• LogD (pH = 7.4): 1.8816749
• Log P: 1.8816749
• Molar Refractivity: 49.8312 cm^3
• Polarizability: 19.585218 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%