[4-nitro(1,2,3,4,5,6-13C6)phenyl]hydrazine

• ChemBase ID: 136196
• Molecular Formular: C6H7N3O2
• Molecular Mass: 159.09460903
• Monoisotopic Mass: 159.07395551
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1NN)[N+](=O)[O-]
• Canonical SMILES: NN[13c]1[13cH][13cH][13c]([13cH][13cH]1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: KMVPXBDOWDXXEN-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-nitro(1,2,3,4,5,6-^1^3C₆)phenyl]hydrazine
• IUPAC Traditional name: [4-nitro(1,2,3,4,5,6-^1^3C₆)phenyl]hydrazine
• Synonyms: p-Nitrophenyl-13C6-hydrazine; 4-Nitrophenyl-13C6-hydrazine; 对硝基苯-13C6-肼; 4-硝基苯-13C6-肼

Database IDs

• CAS Number: 1173019-12-9
• MDL Number: MFCD12546036
• PubChem SID: 162230467
• PubChem CID: 71309661

CALCULATED PROPERTIES

• Acid pKa: 18.42573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1623845
• LogD (pH = 7.4): 1.3027383
• Log P: 1.3048726
• Molar Refractivity: 43.0894 cm^3
• Polarizability: 14.791496 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 °C (dec.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3376
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 1
• Risk Statements: 5-11-22-36/37/38-43
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• RID/ADR: UN 3376 4.1/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 159.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H7N3O2

DETAILS

Sigma Aldrich - 704385

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.