benzamide

• ChemBase ID: 137760
• Molecular Formular: C7H7NO
• Molecular Mass: 122.12923484
• Monoisotopic Mass: 122.05611869
• SMILES: c1ccc(cc1)[13C](=O)N
• Canonical SMILES: N[13C](=O)c1ccccc1
• InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/i7+1
• InChIKey: KXDAEFPNCMNJSK-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzamide
• IUPAC Traditional name: benzamide
• Synonyms: Benzamide-(carbonyl-13C); Benzamide-α-13C; 苯甲酰胺-13C1（羰基-13C）; 苯甲酰胺-α-13C

Database IDs

• CAS Number: 88058-12-2
• MDL Number: MFCD00083901
• PubChem SID: 24872686; 162232021
• PubChem CID: 12196677

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.)
• Flash Point: 180 °C; 356 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-68
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H341
• GHS Precautionary statements: P281

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 122.13 by atom % calculation
• Linear Formula: C6H513CONH2

DETAILS

Sigma Aldrich - 491837

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.