1,3-dichloro-2-methyl-4-nitrobenzene

• ChemBase ID: 149768
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: Cc1c(ccc(c1Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
• InChIKey: WBNZUUIFTPNYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2-methyl-4-nitrobenzene
• Synonyms: 2,6-Dichloro-3-nitrotoluene; 2,4-Dichloro-3-methylnitrobenzene; 1,3-Dichloro-2-methyl-4-nitrobenzene; 2,6-二氯-3-硝基甲苯

Database IDs

• CAS Number: 29682-46-0
• EC Number: 249-776-4
• MDL Number: MFCD00024185
• Beilstein Number: 2259855
• PubChem SID: 162243930; 24847334
• PubChem CID: 97155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6347408
• LogD (pH = 7.4): 3.6347408
• Log P: 3.6347408
• Molar Refractivity: 47.0293 cm^3
• Polarizability: 17.881968 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 53-56 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: Cl2C6H2(NO2)CH3

DETAILS

Sigma Aldrich - 117536

Packaging
25 g in glass bottle