2-bromoprop-2-en-1-ol

• ChemBase ID: 3923
• Molecular Formular: C3H5BrO
• Molecular Mass: 136.9752
• Monoisotopic Mass: 135.95237678
• SMILES: OCC(=C)Br
• Canonical SMILES: OCC(=C)Br
• InChI: InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
• InChIKey: MDFFZNIQPLKQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoprop-2-en-1-ol
• IUPAC Traditional name: 2-bromo-2-propene-1-ol
• Synonyms: 2-Bromoallyl alcohol; 2-Bromo-2-Propene-1-Ol; 2-溴-2-丙烯-1-醇

Database IDs

• CAS Number: 598-19-6
• MDL Number: MFCD09265077
• PubChem SID: 24885218; 160967358; 46508555
• PubChem CID: 446627

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6141438
• LogD (pH = 7.4): 0.6141437
• Log P: 0.6141438
• Molar Refractivity: 24.9582 cm^3
• Polarizability: 9.559159 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.78
• LOG S: -0.31
• Solubility (Water): 6.68e+01 g/l

PROPERTIES

Physical Property

• Boiling Point: 58-62 °C/100 mbar
• Flash Point: 168.8 °F; 76 °C
• Density: 1.654 g/mL at 25 °C
• Refractive Index: n20/D 1.5037

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H5BrO

DETAILS

DrugBank - DB04320

Drug information: experimental

Sigma Aldrich - 674524

Packaging
1, 10 g in glass bottle