(1-13C)benzamide

• ChemBase ID: 136514
• Molecular Formular: C7H7NO
• Molecular Mass: 122.12923484
• Monoisotopic Mass: 122.05611869
• SMILES: c1cc[13c](cc1)C(=O)N
• Canonical SMILES: NC(=O)[13c]1ccccc1
• InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/i6+1
• InChIKey: KXDAEFPNCMNJSK-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)benzamide
• IUPAC Traditional name: (1-^1^3C)benzamide
• Synonyms: Benzoic-1-13C acid amide; Benzamide (phenyl-1-13C)

Database IDs

• MDL Number: MFCD20257119
• PubChem SID: 162230784
• PubChem CID: 71309875

CALCULATED PROPERTIES

• Acid pKa: 14.561713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82388604
• LogD (pH = 7.4): 0.82388616
• Log P: 0.8238861
• Molar Refractivity: 35.1364 cm^3
• Polarizability: 13.156652 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 122.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H7NO

DETAILS

Sigma Aldrich - 694304

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.