1,3-dibromo-2,2-bis(bromomethyl)propane

• ChemBase ID: 79681
• Molecular Formular: C5H8Br4
• Molecular Mass: 387.73302
• Monoisotopic Mass: 383.73594826
• SMILES: BrCC(CBr)(CBr)CBr
• Canonical SMILES: BrCC(CBr)(CBr)CBr
• InChI: InChI=1S/C5H8Br4/c6-1-5(2-7,3-8)4-9/h1-4H2
• InChIKey: OYSVBCSOQFXYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2,2-bis(bromomethyl)propane
• IUPAC Traditional name: 1,3-dibromo-2,2-bis(bromomethyl)propane
• Synonyms: 1,3-dibromo-2,2-di(bromomethyl)propane; Tetrakis(bromomethyl)methane; Pentaerythritol tetrabromide; PENTAERYTHRITOL TETRABROMIDE; 四(溴甲基)甲烷; 四溴化季戊四醇

Database IDs

• CAS Number: 3229-00-3
• EC Number: 221-764-3
• MDL Number: MFCD00000210
• Beilstein Number: 1679275
• PubChem SID: 24887026; 162044444; 24898499
• PubChem CID: 76701

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.421762
• LogD (pH = 7.4): 3.421762
• Log P: 3.421762
• Molar Refractivity: 55.8657 cm^3
• Polarizability: 22.008345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C; 158-160 °C(lit.)
• Boiling Point: 305-306 °C(lit.)
• Density: 2.596 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (HPLC); 96%
• Grade: technical
• Linear Formula: C(CH2Br)4

DETAILS

MP Biomedicals - 05208494

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P4801

Packaging
25, 100 g in glass bottle