2,6-difluorobenzene-1-(15N)carboxamide

• ChemBase ID: 136107
• Molecular Formular: C7H5F2NO
• Molecular Mass: 159.10357014
• Monoisotopic Mass: 159.03430996
• SMILES: c1cc(c(c(c1)F)[13C](=O)[15NH2])F
• Canonical SMILES: [15NH2][13C](=O)c1c(F)cccc1F
• InChI: InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/i7+1,10+1
• InChIKey: AVRQBXVUUXHRMY-ZCIFZXMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorobenzene-1-(^1^5N)carboxamide
• IUPAC Traditional name: 2,6-difluorobenzene(^1^5N)carboxamide
• Synonyms: 2,6-Difluorobenzamide-α-13C,15N; 2,6-二氟苯甲酰胺-α-13C,15N

Database IDs

• CAS Number: 1173021-01-6
• MDL Number: MFCD08702894
• PubChem SID: 162230378
• PubChem CID: 71309596

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1093417
• Log P: 1.10929
• Molar Refractivity: 35.5692 cm^3
• Polarizability: 12.709185 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.274421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1092906

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 159.08 by atom % calculation
• Linear Formula: F2C6H313CO15NH2