1-chloro-5-methyl-2,4-dinitrobenzene

• ChemBase ID: 91129
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: Clc1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1C)Cl
• InChI: InChI=1S/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
• InChIKey: KPDPGZNHKMJEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-methyl-2,4-dinitrobenzene
• IUPAC Traditional name: 1-chloro-5-methyl-2,4-dinitrobenzene
• Synonyms: 5-Chloro-2,4-dinitrotoluene; 5-Chloro-2,4-dinitrotoluene; 3-Chloro-4,6-dinitrotoluene; 1-Chloro-5-methyl-2,4-dinitrobenzene; 5-氯-2,4-二硝基甲苯

Database IDs

• CAS Number: 51676-74-5
• MDL Number: MFCD00041235
• Beilstein Number: 2506591
• PubChem SID: 24879355; 162077833
• PubChem CID: 253802

CALCULATED PROPERTIES

• Acid pKa: 19.757036
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9706802
• LogD (pH = 7.4): 2.9706802
• Log P: 2.9706802
• Molar Refractivity: 48.545 cm^3
• Polarizability: 17.985336 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-91 °C(lit.); 89-91°C; 89-91°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 43
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H2ClCH3(NO2)2

DETAILS

Sigma Aldrich - 553859

Packaging
5, 25 g in glass bottle