5-chloro-2-methyl-4-nitroaniline

• ChemBase ID: 88803
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: Nc1cc(c(cc1C)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1Cl)N
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,9H2,1H3
• InChIKey: OKOSGBYZOWWAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-4-nitroaniline
• IUPAC Traditional name: 5-chloro-2-methyl-4-nitroaniline
• Synonyms: 2-Amino-4-chloro-5-nitrotoluene; 5-Chloro-2-methyl-4-nitroaniline; 5-Chloro-2-methyl-4-nitroaniline; 5-Chloro-4-nitro-o-toluidine; 3-CHLORO-6-METHYL-4-NITROANILINE; 2-氨基-4-氯-5-硝基甲苯; 5-氯-2-甲基-4-硝基苯胺; 2-甲基-4-硝基-5-氯苯胺

Database IDs

• CAS Number: 13852-51-2
• EC Number: 237-589-0
• MDL Number: MFCD00043921
• PubChem SID: 162075709; 24852002
• PubChem CID: 83772

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2017624
• LogD (pH = 7.4): 2.20177
• Log P: 2.20177
• Molar Refractivity: 46.9249 cm^3
• Polarizability: 17.08481 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• Acid pKa: 19.501835

PROPERTIES

Physical Property

• Melting Point: 164-167 °C(lit.); 164-167°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 40%; 95+%; 97%
• Contains: ~60% water
• Linear Formula: ClC6H2(NO2)(CH3)NH2

DETAILS

Sigma Aldrich - 201200

Packaging
5 g in glass bottle