2-nitroaniline

• ChemBase ID: 121171
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: [N+](=O)(c1c(N)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1N
• InChI: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
• InChIKey: DPJCXCZTLWNFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroaniline
• IUPAC Traditional name: 2-nitroaniline
• Synonyms: 2-Nitroaniline; ortho-nitroaniline; o-nitroaniline; 2-nitrobenzenamine; 2-nitroaniline; 2-硝基苯胺

Database IDs

• CAS Number: 88-74-4
• EC Number: 201-855-4
• MDL Number: MFCD00007687
• Beilstein Number: 509275
• Merck Index: 146583
• PubChem SID: 24897912; 162215524; 24886436; 24867815
• PubChem CID: 6946
• CHEMBL: 274009
• Chemspider ID: 13853943
• Wikipedia Title: 2-Nitroaniline

CALCULATED PROPERTIES

• Acid pKa: 15.223151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7343016
• LogD (pH = 7.4): 1.7343041
• Log P: 1.7343041
• Molar Refractivity: 37.0789 cm^3
• Polarizability: 13.364191 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.117 g/100 ml (20°C) (SIDS) in water; methanol: soluble0.1 g/mL, clear
• Apperance: Orange Solid
• Melting Point: 70-72 °C; 70-73 °C; 70-73 °C(lit.); 70-74°C
• Boiling Point: 284 °C(lit.); 284-286°C
• Flash Point: 167 °C; 168°C(334°F); 332.6 °F
• Density: 1.255

Safety Information

• RTECS: BY6650000
• European Hazard Symbols: Toxic (T)
• UN Number: 1661; UN1661
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-52/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H412
• GHS Precautionary statements: P260-P301+P310-P361-P302+P352-P405-P501A; P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1661 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); ≥99.0%; ≥99.0% (HPLC); 98%
• Grade: analytical standard; indicator (in nonaqueous solvents); purum
• Packaging: ampule of 1000 mg
• Linear Formula: O2NC6H4NH2

DETAILS

Sigma Aldrich - N9780

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 72660

General description
Visit our Titration Center to learn more.