2,3-dibromoprop-2-en-1-ol

• ChemBase ID: 152432
• Molecular Formular: C3H4Br2O
• Molecular Mass: 215.87126
• Monoisotopic Mass: 213.86288875
• SMILES: C(/C(=C/Br)/Br)O
• Canonical SMILES: OC/C(=C/Br)/Br
• InChI: InChI=1S/C3H4Br2O/c4-1-3(5)2-6/h1,6H,2H2
• InChIKey: WMKYSVJWQJOFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromoprop-2-en-1-ol
• IUPAC Traditional name: 2,3-dibromoprop-2-en-1-ol
• Synonyms: 2,3-Dibromoallyl alcohol; 2,3-Dibromo-2-propen-1-ol; 2,3-二溴烯丙醇; 2,3-二溴-2-丙烯-1-醇

Database IDs

• CAS Number: 7228-11-7
• EC Number: 230-629-8
• MDL Number: MFCD00042733
• Beilstein Number: 1738231
• PubChem SID: 162246577; 24861093
• PubChem CID: 6393046

CALCULATED PROPERTIES

• Acid pKa: 14.01995
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0960493
• LogD (pH = 7.4): 1.0960492
• Log P: 1.0960493
• Molar Refractivity: 32.5778 cm^3
• Polarizability: 12.720384 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62 °C/0.1 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 2.22 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.581

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Linear Formula: BrCH=C(Br)CH2OH

DETAILS

Sigma Aldrich - 34298

Packaging
10 mL in glass bottle