1-(chloromethyl)-3,5-dinitrobenzene

• ChemBase ID: 140170
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
• InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,5-dinitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-3,5-dinitrobenzene
• Synonyms: α-Chloro-3,5-dinitrotoluene; 3,5-Dinitrobenzyl chloride; α-氯-3,5-二硝基甲苯; 3,5-二硝基苄氯

Database IDs

• CAS Number: 74367-78-5
• EC Number: 277-841-7
• MDL Number: MFCD00007234
• Beilstein Number: 2506587
• PubChem SID: 24866522; 24851501; 162234414; 24866332
• PubChem CID: 94673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4404564
• LogD (pH = 7.4): 2.4404564
• Log P: 2.4404564
• Molar Refractivity: 50.5743 cm^3
• Polarizability: 17.969242 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82 °C(lit.)

Safety Information

• RTECS: CZ0770000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 97%; 99%
• Grade: purum
• Linear Formula: (O2N)2C6H3CH2Cl

DETAILS

Sigma Aldrich - 423696

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 191647

Packaging
10, 50 g in glass bottle