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

• ChemBase ID: 135364
• Molecular Formular: C6H4Br3N
• Molecular Mass: 335.77058903
• Monoisotopic Mass: 332.80951416
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1Br)N)Br)Br
• Canonical SMILES: Br[13c]1[13cH][13c](Br)[13c]([13c]([13cH]1)Br)N
• InChI: InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: GVPODVKBTHCGFU-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 2,4,6-tribromo(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: 2,4,6-Tribromoaniline-13C6; 2,4,6-三溴苯胺-13C6

Database IDs

• MDL Number: MFCD04118303
• PubChem SID: 162229638
• PubChem CID: 54590153

CALCULATED PROPERTIES

• Acid pKa: 19.092167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4505007
• LogD (pH = 7.4): 3.4505768
• Log P: 3.4505777
• Molar Refractivity: 53.6268 cm^3
• Polarizability: 20.558897 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 335.71 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H4Br3N

DETAILS

Sigma Aldrich - 617555

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.