4-hydroxy-3-iodo-5-nitro(1,2,3,4,5,6-13C6)benzonitrile

• ChemBase ID: 157652
• Molecular Formular: C7H3IN2O3
• Molecular Mass: 295.97071903
• Monoisotopic Mass: 295.93896899
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1[N+](=O)[O-])O)I)C#N
• Canonical SMILES: N#C[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H/i1+1,2+1,4+1,5+1,6+1,7+1
• InChIKey: SGKGVABHDAQAJO-ZRDHQLPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-iodo-5-nitro(1,2,3,4,5,6-^1^3C₆)benzonitrile
• IUPAC Traditional name: 4-hydroxy-3-iodo-5-nitro(1,2,3,4,5,6-^1^3C₆)benzonitrile
• Synonyms: 4-Hydroxy-3-iodo-5-nitro-benzonitrile-13C6; Nitroxynil-(phenyl13C6)

Database IDs

• MDL Number: MFCD20036279
• PubChem SID: 162251789
• PubChem CID: 71312576

CALCULATED PROPERTIES

• Acid pKa: 3.741668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.846337
• LogD (pH = 7.4): 0.45749903
• Log P: 2.3947053
• Molar Refractivity: 54.4477 cm^3
• Polarizability: 20.176832 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38-43-50
• Safety Statements: 26-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6CH3IN2O3

DETAILS

Sigma Aldrich - 35367

Legal Information
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