3-bromo(1,2,3-13C3)propan-1-ol

• ChemBase ID: 135997
• Molecular Formular: C3H7BrO
• Molecular Mass: 141.96904451
• Monoisotopic Mass: 140.97809136
• SMILES: [13CH2]([13CH2]O)[13CH2]Br
• Canonical SMILES: O[13CH2][13CH2][13CH2]Br
• InChI: InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2/i1+1,2+1,3+1
• InChIKey: RQFUZUMFPRMVDX-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo(1,2,3-^1^3C₃)propan-1-ol
• IUPAC Traditional name: 3-bromo(1,2,3-^1^3C₃)propan-1-ol
• Synonyms: 3-Bromo-1-propanol-13C3; 3-溴-1-丙醇-13C3

Database IDs

• CAS Number: 1173021-06-1
• MDL Number: MFCD08702928
• PubChem SID: 162230268
• PubChem CID: 71309532

CALCULATED PROPERTIES

• Acid pKa: 15.9464445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39136776
• LogD (pH = 7.4): 0.39136776
• Log P: 0.39136776
• Molar Refractivity: 25.4535 cm^3
• Polarizability: 9.801058 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C/5 mmHg(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.570 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 141.94 by atom % calculation
• Linear Formula: Br13CH213CH213CH2OH

DETAILS

Sigma Aldrich - 642525

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.