2,3-dimethyl-6-nitroaniline

• ChemBase ID: 85628
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1ccc(c(c1N)C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)C)C
• InChI: InChI=1S/C8H10N2O2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,9H2,1-2H3
• InChIKey: YEFYPFWBLCARLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-nitroaniline
• IUPAC Traditional name: 2,3-dimethyl-6-nitroaniline
• Synonyms: 6-Nitro-2,3-xylidine; 2,3-Dimethyl-6-nitroaniline; 2,3-dimethyl-6-nitroaniline; 6-硝基-2,3-二甲苯胺; 2,3-二甲基-6-硝基苯胺

Database IDs

• CAS Number: 59146-96-2
• MDL Number: MFCD00010148
• Beilstein Number: 2641279
• PubChem SID: 24854896; 162072744
• PubChem CID: 597166

CALCULATED PROPERTIES

• Acid pKa: 15.331483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.761143
• LogD (pH = 7.4): 2.7611468
• Log P: 2.7611468
• Molar Refractivity: 47.1613 cm^3
• Polarizability: 16.877077 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 117-120 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - 247863

Packaging
100 g in glass bottle