5-methyl-2-nitroaniline

• ChemBase ID: 151647
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Cc1ccc(c(c1)N)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
• InChIKey: IGDYNWKWXUCIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-nitroaniline
• IUPAC Traditional name: 5-methyl-2-nitroaniline
• Synonyms: 5-methyl-2-nitroaniline; 3-Amino-4-nitrotoluene; 6-Nitro-m-toluidine; 5-Methyl-2-nitroaniline; 3-Amino-4-nitrotoluene; 6-硝基间甲苯胺; 5-甲基-2-硝基苯胺

Database IDs

• CAS Number: 578-46-1
• EC Number: 209-423-7
• MDL Number: MFCD00007814
• Beilstein Number: 2691416
• PubChem SID: 24855829; 162245797
• PubChem CID: 11356

CALCULATED PROPERTIES

• Acid pKa: 15.340578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.247721
• LogD (pH = 7.4): 2.2477255
• Log P: 2.2477255
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.119615 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C; 110 - 111°C; 110-111 °C(lit.)
• Hydrophobicity(logP): 2.297

Safety Information

• RTECS: XU8060000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2660; UN2660
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H411; H301-H311-H331-H373-H411-H401
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311; P280H-P273-P302+P352-P309-P310
• RID/ADR: UN 2660 6.1/PG 3

Pharmacology Properties

• Gene Information: rat ... Nos1(24598)

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: CH3C6H3(NO2)NH2

DETAILS

Sigma Aldrich - 261661

Packaging
1, 5 g in glass bottle