2-bromo(1,2,3,4,5,6-13C6)benzaldehyde

• ChemBase ID: 136161
• Molecular Formular: C7H5BrO
• Molecular Mass: 190.97392903
• Monoisotopic Mass: 189.97250581
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)C=O)Br
• Canonical SMILES: O=C[13c]1[13cH][13cH][13cH][13cH][13c]1Br
• InChI: InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H/i1+1,2+1,3+1,4+1,6+1,7+1
• InChIKey: NDOPHXWIAZIXPR-ZFJHNFROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• IUPAC Traditional name: 2-bromo(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• Synonyms: 2-Bromobenzaldehyde-(phenyl-13C6); 2-溴苯甲醛-13C6（苯基-13C6）

Database IDs

• CAS Number: 1173022-89-3
• MDL Number: MFCD12546061
• PubChem SID: 162230432
• PubChem CID: 71309633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4545007
• LogD (pH = 7.4): 2.4545007
• Log P: 2.4545007
• Molar Refractivity: 40.2648 cm^3
• Polarizability: 15.05442 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-19 °C
• Boiling Point: 230 °C
• Density: 1.635 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 190.92 by atom % calculation
• Empirical Formula (Hill Notation): C13C6H5BrO

DETAILS

Sigma Aldrich - 707619

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.