4-chloro-1-(chloromethyl)-2-nitrobenzene

• ChemBase ID: 150410
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5Cl2NO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2
• InChIKey: OMPHLGROCARZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(chloromethyl)-2-nitrobenzene
• IUPAC Traditional name: 4-chloro-1-(chloromethyl)-2-nitrobenzene
• Synonyms: α,4-Dichloro-2-nitrotoluene; 4-Chloro-2-nitrobenzyl chloride; α,4-二氯-2-硝基甲苯; 4-氯-2-硝基氯苄

Database IDs

• CAS Number: 938-71-6
• EC Number: 213-345-9
• MDL Number: MFCD00007216
• PubChem SID: 24851746; 162244571
• PubChem CID: 598399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1045167
• LogD (pH = 7.4): 3.1045167
• Log P: 3.1045167
• Molar Refractivity: 48.0544 cm^3
• Polarizability: 17.86864 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-44 °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: 98%
• Linear Formula: ClC6H3(NO2)CH2Cl

DETAILS

Sigma Aldrich - 196258

Packaging
2 g in glass bottle