4-(15N)nitroaniline

• ChemBase ID: 137012
• Molecular Formular: C6H6N2O2
• Molecular Mass: 140.1108578
• Monoisotopic Mass: 140.03699723
• SMILES: c1cc(ccc1[15NH2])[15N+](=O)[O-]
• Canonical SMILES: [15NH2]c1ccc(cc1)[15N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2/i7+1,8+1
• InChIKey: TYMLOMAKGOJONV-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^1^5N)nitroaniline
• IUPAC Traditional name: 4-(^1^5N)nitroaniline
• Synonyms: 4-Nitroaniline-15N2; 4-硝基苯胺-15N2

Database IDs

• CAS Number: 119516-81-3
• MDL Number: MFCD00084230
• PubChem SID: 24872300; 162231278
• PubChem CID: 16213362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0842929
• LogD (pH = 7.4): 1.0843039
• Log P: 1.0843041
• Molar Refractivity: 38.0831 cm^3
• Polarizability: 13.361436 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1661
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33-52/53
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H412
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• RID/ADR: UN 1661 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 140.07 by atom % calculation
• Linear Formula: O215NC6H415NH2

DETAILS

Sigma Aldrich - 487732

Packaging
500 mg 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.