3-nitroaniline

• ChemBase ID: 77894
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: Nc1cc(ccc1)[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; meta-Nitroaniline; m-nitroaniline; m-NITROANILINE; 3-nitrophenylamine; 3-Aminonitrobenzene; 3-Nitroaniline; 3-硝基苯胺

Database IDs

• CAS Number: 99-09-2
• EC Number: 202-729-1
• MDL Number: MFCD00007782
• Beilstein Number: 636962
• Merck Index: 146582
• PubChem SID: 24867827; 24897914; 24886437; 162042737; 24869615
• PubChem CID: 7423
• CHEMBL: 14068
• Chemspider ID: 7145
• Wikipedia Title: 3-Nitroaniline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0842316
• LogD (pH = 7.4): 1.0843031
• Log P: 1.0843041
• Molar Refractivity: 37.0789 cm^3
• Polarizability: 13.36239 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 g/100 ml (20°C) in water
• Apperance: Yellow, Solid
• Melting Point: 111-114 °C(lit.); 111-114°C; 112°C; 112-113 °C; 112-114°C; 114 °C
• Boiling Point: 305°C; 306 °C; 306°C
• Flash Point: ?°C; 196 °C; 196°C; 384.8 °F
• Density: 0.901
• Vapor Pressure: 1 mmHg ( 119 °C)
• pKa: 2.47

Safety Information

• Storage Warning: Toxic
• RTECS: BY6825000
• 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; R:23/24/25-33-52/53
• Safety Statements: 28-36/37-45-61; S:28-45-61-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H412; H310-H330-H302-H373-H402-H412
• GHS Precautionary statements: P260-P304+P340-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1661 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Linear Formula: O2NC6H4NH2

DETAILS

MP Biomedicals - 05211467

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N9829

Packaging
5, 100, 500 g in glass bottle