3-nitroaniline

• ChemBase ID: 134715
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: Nc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
• InChIKey: XJCVRTZCHMZPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroaniline
• IUPAC Traditional name: 3-nitroaniline
• Synonyms: 3-Nitroaniline-N,N-d2; 3-硝基苯胺-N,N-d2

Database IDs

• CAS Number: 45788-54-3
• MDL Number: MFCD01075479
• PubChem SID: 24881426; 162228991
• PubChem CID: 12215132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0841302
• LogD (pH = 7.4): 1.0843018
• Log P: 1.0843041
• Molar Refractivity: 38.0831 cm^3
• Polarizability: 13.363648 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1661
• German water hazard class: 3
• 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 % D
• Mol. Weight: mol wt 140.10 by atom % calculation
• Empirical Formula (Hill Notation): C6D2H4N2O2

DETAILS

Sigma Aldrich - 593214

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.