1-bromo(2,3-13C2)propane

• ChemBase ID: 135793
• Molecular Formular: C3H7Br
• Molecular Mass: 124.97698968
• Monoisotopic Mass: 123.9798219
• SMILES: [13CH3][13CH2]CBr
• Canonical SMILES: [13CH3][13CH2]CBr
• InChI: InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1+1,2+1
• InChIKey: CYNYIHKIEHGYOZ-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(2,3-^1^3C₂)propane
• IUPAC Traditional name: 1-bromo(2,3-^1^3C₂)propane
• Synonyms: Propyl bromide-2,3-13C2; 1-Bromopropane-2,3-13C2; 正丙基溴-2,3-13C2; 1-溴丙烷-2,3-13C2

Database IDs

• CAS Number: 1173023-37-4
• MDL Number: MFCD08702908
• PubChem SID: 162230065
• PubChem CID: 71309426

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9008404
• LogD (pH = 7.4): 1.9008404
• Log P: 1.9008404
• Molar Refractivity: 23.5684 cm^3
• Polarizability: 9.060646 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -110 °C(lit.)
• Boiling Point: 71 °C(lit.)
• Flash Point: 22 °C; 71.6 °F
• Density: 1.376 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2344
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 60-63-11-36/37/38-48/20-67
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335 + H336-H360FD-H373
• GHS Precautionary statements: P201-P210-P261-P305 + P351 + P338-P308 + P313
• RID/ADR: UN 2344 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 124.96 by atom % calculation
• Linear Formula: 13CH313CH2CH2Br

DETAILS

Sigma Aldrich - 633275

Packaging
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.