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

• ChemBase ID: 83535
• Molecular Formular: C5H10Br2O2
• Molecular Mass: 261.9397
• Monoisotopic Mass: 259.90475356
• SMILES: BrCC(CBr)(CO)CO
• Canonical SMILES: OCC(CBr)(CBr)CO
• InChI: InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
• InChIKey: CHUGKEQJSLOLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(bromomethyl)propane-1,3-diol
• IUPAC Traditional name: 2,2-bis(bromomethyl)propane-1,3-diol
• Synonyms: Dibromoneopentyl glycol; 2,2-Bis(bromomethyl)-1,3-propanediol; 2,2-Di(bromomethyl)propane-1,3-diol; 2,2-Bis(bromomethyl)-1,3-propanediol; 1,3-Dibromo-2,2-bis(hydroxymethyl)propane; 1,3-Dibromo-2,2-dimethylolpropane; FR 1138; FR 522; NSC 9001; Pentaerythritol Dibromohydrin; Pentaerythritol Dibromide; 2,2-bis(bromomethyl)propane-1,3-diol; 2,2-二(溴甲基)-1,3-丙二醇

Database IDs

• CAS Number: 3296-90-0
• EC Number: 221-967-7
• MDL Number: MFCD00004688
• PubChem SID: 24858219; 162070652
• PubChem CID: 18692

CALCULATED PROPERTIES

• Acid pKa: 14.6855755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34158772
• LogD (pH = 7.4): 0.3415877
• Log P: 0.34158772
• Molar Refractivity: 43.7967 cm^3
• Polarizability: 17.185112 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.); 112-114°C
• Vapor Pressure: 10 mmHg ( 178 °C)
• Hydrophobicity(logP): 0.067

Safety Information

• RTECS: TY3195500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: HOCH2C(CH2Br)2CH2OH

DETAILS

Sigma Aldrich - 301930

Packaging
1, 3 kg in glass bottle
25 g in glass bottle

Toronto Research Chemicals - P269970

It is a brominated flame retardant, previously shown to be a multisite carcinogen in experimental animals. The compound is used as a fire retardant in unsaturated polyester resins, in molded products, and in rigid polyurethane foam. It shows clear evidenc

REFERENCES

• Heddle, J., et al.: Mutat. Res., 123, 61 (1983)
• Hayashi, M., et al.: Food Chem. Toxicol., 26, 485 (1983)
• Myhr, B., et al.: Environ. Mol. Mutagen., 18, 51 (1983)
• LeBoeuf, R., et al.: Mutat. Res., 356, 85 (1983)