5-methoxy-2-methyl-4-nitroaniline

• ChemBase ID: 123283
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1([N+](=O)[O-])c(cc(c(c1)C)N)OC
• Canonical SMILES: COc1cc(N)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N2O3/c1-5-3-7(10(11)12)8(13-2)4-6(5)9/h3-4H,9H2,1-2H3
• InChIKey: PEIGETRPPZVBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-4-nitroaniline
• IUPAC Traditional name: 5-methoxy-2-methyl-4-nitroaniline
• Synonyms: 5-methoxy-2-methyl-4-nitroaniline; 5-Methoxy-2-methyl-4-nitroaniline; 5-甲氧基-2-甲基-4-硝基苯胺

Database IDs

• CAS Number: 106579-00-4
• MDL Number: MFCD00010136
• PubChem SID: 162217636
• PubChem CID: 602726

CALCULATED PROPERTIES

• Acid pKa: 19.936304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.44005
• LogD (pH = 7.4): 1.4400542
• Log P: 1.4400542
• Molar Refractivity: 49.5875 cm^3
• Polarizability: 17.668655 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-33-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%
• Grade: technical grade
• Linear Formula: CH3OC6H2(CH3)(NO2)NH2