benzene(15N)carboxamide

• ChemBase ID: 149801
• Molecular Formular: C7H7NO
• Molecular Mass: 122.1299889
• Monoisotopic Mass: 122.04979874
• SMILES: c1ccc(cc1)C(=O)[15NH2]
• Canonical SMILES: [15NH2]C(=O)c1ccccc1
• InChI: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/i8+1
• InChIKey: KXDAEFPNCMNJSK-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene(^1^5N)carboxamide
• IUPAC Traditional name: benzene(^1^5N)carboxamide
• Synonyms: Benzamide-15N; 苯甲酰胺-15N

Database IDs

• CAS Number: 31656-62-9
• MDL Number: MFCD00084200
• PubChem SID: 162243963; 24866635
• PubChem CID: 12196680

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: 1
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 122.12 by atom % calculation
• Linear Formula: C6H5CO15NH2

DETAILS

Sigma Aldrich - 425443

Packaging
1 g in glass bottle
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.