1,3-dibromopropan-2-ol

• ChemBase ID: 74831
• Molecular Formular: C3H6Br2O
• Molecular Mass: 217.88714
• Monoisotopic Mass: 215.87853881
• SMILES: BrCC(CBr)O
• Canonical SMILES: BrCC(CBr)O
• InChI: InChI=1S/C3H6Br2O/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: KIHQZLPHVZKELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromopropan-2-ol
• IUPAC Traditional name: 1,3-dibromo-2-propanol
• Synonyms: 1,3-Dibromopropan-2-ol; 1,3-Dibromo-2-propanol; 1,3-DIBROMOHYDRIN; 1,3-二溴-2-丙醇

Database IDs

• CAS Number: 96-21-9
• EC Number: 202-489-8
• MDL Number: MFCD00000216
• PubChem SID: 162039749; 24863033
• PubChem CID: 7287

CALCULATED PROPERTIES

• Acid pKa: 13.9021635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2411602
• LogD (pH = 7.4): 1.24116
• Log P: 1.2411603
• Molar Refractivity: 32.5851 cm^3
• Polarizability: 12.952206 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219°C; 82-83 °C/7 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C; 47°C°C
• Density: 2.13; 2.136 g/mL at 25 °C(lit.)
• Refractive Index: 1.554; n20/D 1.552(lit.)
• Hydrophobicity(logP): 0.48

Safety Information

• Storage Warning: Harmful/Flammable
• RTECS: UB0200000
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25-36/37/38-40
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 95%; 95+%
• Grade: technical grade
• Linear Formula: BrCH2CH(OH)CH2Br

DETAILS

MP Biomedicals - 05205927

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 372404

Packaging
5, 25 g in glass bottle