1-(chloromethyl)-2,4-dinitrobenzene

• ChemBase ID: 148691
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
• InChIKey: DARDYTBLZQDXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,4-dinitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,4-dinitrobenzene
• Synonyms: 2,4-Dinitrobenzyl chloride; α-Chloro-2,4-dinitrotoluene; α-氯-2,4-二硝基甲苯; 2,4-二硝基氯化苄

Database IDs

• CAS Number: 610-57-1
• EC Number: 210-230-5
• MDL Number: MFCD00007226
• PubChem SID: 162242866; 24858577
• PubChem CID: 69125

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: 17.969522 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• 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: 26-27-28-36/37/39-45
• 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: 99%
• Linear Formula: (O2N)2C6H3CH2Cl

DETAILS

Sigma Aldrich - 307262

Packaging
1, 10 g in glass bottle