propanoyl bromide

• ChemBase ID: 146461
• Molecular Formular: C3H5BrO
• Molecular Mass: 136.9752
• Monoisotopic Mass: 135.95237678
• SMILES: CCC(=O)Br
• Canonical SMILES: CCC(=O)Br
• InChI: InChI=1S/C3H5BrO/c1-2-3(4)5/h2H2,1H3
• InChIKey: RIBFXMJCUYXJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanoyl bromide
• IUPAC Traditional name: propionyl bromide
• Synonyms: Propionyl bromide; 丙酰溴

Database IDs

• CAS Number: 598-22-1
• EC Number: 209-924-0
• MDL Number: MFCD00000116
• Beilstein Number: 1736651
• PubChem SID: 162240657; 24858606
• PubChem CID: 69018

CALCULATED PROPERTIES

• Acid pKa: 19.633915
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1605725
• LogD (pH = 7.4): 1.1605725
• Log P: 1.1605725
• Molar Refractivity: 23.728 cm^3
• Polarizability: 9.324145 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 1.521 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Linear Formula: CH3CH2COBr

DETAILS

Sigma Aldrich - 307572

Packaging
5, 25 g in glass bottle