(1-13C)acetyl bromide

• ChemBase ID: 148754
• Molecular Formular: C2H3BrO
• Molecular Mass: 123.94127484
• Monoisotopic Mass: 122.94008155
• SMILES: C[13C](=O)Br
• Canonical SMILES: C[13C](=O)Br
• InChI: InChI=1S/C2H3BrO/c1-2(3)4/h1H3/i2+1
• InChIKey: FXXACINHVKSMDR-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)acetyl bromide
• IUPAC Traditional name: (1-^1^3C)acetyl bromide
• Synonyms: Acetyl-1-13C bromide; 乙酰基溴-1-13C

Database IDs

• CAS Number: 79385-25-4
• MDL Number: MFCD00083869
• PubChem SID: 24872677; 162242929
• PubChem CID: 12236046

CALCULATED PROPERTIES

• Acid pKa: 19.058727
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.46003672
• LogD (pH = 7.4): 0.46003672
• Log P: 0.46003672
• Molar Refractivity: 19.1011 cm^3
• Polarizability: 7.576646 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -96 °C(lit.)
• Boiling Point: 75-77 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.677 g/mL at 25 °C
• Refractive Index: n20/D 1.45(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1716
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1716 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 123.94 by atom % calculation
• Linear Formula: CH313COBr

DETAILS

Sigma Aldrich - 491691

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.