2-methyl-5-nitroaniline hydrate

• ChemBase ID: 137438
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: Cc1ccc(cc1N)[N+](=O)[O-].O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)N)C.O
• InChI: InChI=1S/C7H8N2O2.H2O/c1-5-2-3-6(9(10)11)4-7(5)8;/h2-4H,8H2,1H3;1H2
• InChIKey: ITFWBNDIWBWVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitroaniline hydrate
• IUPAC Traditional name: fast scarlet G hydrate
• Synonyms: Fast Scarlet G base; 2-Methyl-5-nitroaniline hydrate; 大红色基 G; 2-甲基-5-硝基苯胺 水合物

Database IDs

• CAS Number: 304851-86-3
• MDL Number: MFCD00192307
• PubChem SID: 162231700; 24864146
• PubChem CID: 16212469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5975701
• LogD (pH = 7.4): 1.5977235
• Log P: 1.5977254
• Molar Refractivity: 43.1243 cm^3
• Polarizability: 15.11781 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2660
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-33-36/37/38
• Safety Statements: 28.1-36/37-45
• RID/ADR: UN 2660 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(NO2)NH2 · xH2O

DETAILS

Sigma Aldrich - 390550

Packaging
100 g in glass bottle