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

• ChemBase ID: 84970
• Molecular Formular: C5H11BrO3
• Molecular Mass: 199.04304
• Monoisotopic Mass: 197.98915621
• SMILES: BrCC(CO)(CO)CO
• Canonical SMILES: OCC(CBr)(CO)CO
• InChI: InChI=1S/C5H11BrO3/c6-1-5(2-7,3-8)4-9/h7-9H,1-4H2
• InChIKey: MMHHBAUIJVTLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: monobromoneopentyltriol
• Synonyms: 2-(Bromomethyl)-2-(hydroxymethyl)-1,3-propanediol; 2,2-Bis(hydroxymethyl)-3-bromopropan-1-ol; 2-(Bromomethyl)-2-(hydroxymethyl)propane-1,3-diol; 2-(溴甲基)-2-(羟甲基)-1,3-丙二醇

Database IDs

• CAS Number: 19184-65-7
• EC Number: 242-863-8
• MDL Number: MFCD00135306
• PubChem SID: 24863724; 162072086
• PubChem CID: 87954

CALCULATED PROPERTIES

• Acid pKa: 14.466045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1984994
• LogD (pH = 7.4): -1.1984994
• Log P: -1.1984994
• Molar Refractivity: 37.7622 cm^3
• Polarizability: 14.826007 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77 °C(lit.); 75-77°C

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: BrCH2C(CH2OH)3

DETAILS

Sigma Aldrich - 380172

Packaging
1 g in glass bottle