2-chloro-1-methyl-4-nitrobenzene

• ChemBase ID: 110389
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: Cc1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
• InChIKey: LLYXJBROWQDVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-4-nitrotoluene
• Synonyms: 2-Chloro-1-methyl-4-nitrobenzene; 2-Chloro-4-nitrotoluene; 2-Chloro-1-methyl-4-nitrobenzene; 3-Chloro-4-methylnitrobenzene; 4-Nitro-2-chlorotoluene; NSC 60111; 1-Chloro-2-methyl-5-nitrobenzene; 2-Chloro-4-nitro-1-methylbenzene; 2-Chloro-4-nitrophenylmethane; 3-Chloro-4-methyl-1-nitrobenzene; 2-CHLORO-4-NITROTOLUENE; 2-氯-1-甲基-4-硝基苯; 2-氯-4-硝基甲苯

Database IDs

• CAS Number: 121-86-8
• EC Number: 204-501-7
• MDL Number: MFCD00007210
• Beilstein Number: 1817924
• PubChem SID: 24847649; 162095894; 24869631
• PubChem CID: 8491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0306962
• LogD (pH = 7.4): 3.0306962
• Log P: 3.0306962
• Molar Refractivity: 42.2245 cm^3
• Polarizability: 15.889431 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.); 62-66°C
• Boiling Point: 260°C
• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: XS9100000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3457; UN3457
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-52/53; 36/38-51/53
• Safety Statements: 26-37-61; 61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H411-H401
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3457 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3(NO2)Cl

DETAILS

MP Biomedicals - 05214817

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 125148

Packaging
10 g in poly bottle

Toronto Research Chemicals - C374880

2-Chloro-4-nitrotoluene is a substituted toluene used in the preparation of wide range of compounds such as herbicides, analgesics and

REFERENCES

• Mei, J. et al.: Nongyao, 48, 476 (2009)
• Bhattacharya, A. et al.: Tetrahed. Lett., 47, 1861 (2009)