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

• ChemBase ID: 139543
• Molecular Formular: C7H6O
• Molecular Mass: 112.07786903
• Monoisotopic Mass: 112.06199384
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)C=O
• Canonical SMILES: O=C[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1+1,2+1,3+1,4+1,5+1,7+1
• InChIKey: HUMNYLRZRPPJDN-ZXJNGCBISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153489-14-6
• MDL Number: MFCD00143656
• PubChem SID: 162233791; 24881118
• PubChem CID: 10931392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6857482
• LogD (pH = 7.4): 1.6857482
• Log P: 1.6857482
• Molar Refractivity: 32.642 cm^3
• Polarizability: 12.228048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26 °C(lit.)
• Boiling Point: 178-179 °C(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 1.103 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1990
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 24
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 1990 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 112.02 by atom % calculation
• Linear Formula: 13C6H5CHO

DETAILS

Sigma Aldrich - 586412

Packaging
500 mg 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.