2,4-dichloro-1-nitrobenzene

• ChemBase ID: 70385
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(c(cc(cc1)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: QUIMTLZDMCNYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-nitrobenzene
• IUPAC Traditional name: 2,4-dichloronitrobenzene
• Synonyms: 2,4-Dichloro-1-nitrobenzene; 2,4-Dichloronitrobenzene; 1,3-Dichloro-4-nitrobenzene; asym.-Nitro-m-dichlorobenzene; 2,4-Dichloro-1-nitrobenzene; 4-Nitro-m-dichlorobenzene; 1,3-二氯-4-硝基苯; 不对称硝基间二氯苯; 2,4-二氯-1-硝基苯

Database IDs

• CAS Number: 611-06-3
• EC Number: 210-248-3
• MDL Number: MFCD00007071
• Beilstein Number: 1451655
• PubChem SID: 24894055; 162036105; 24862155
• PubChem CID: 11899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1213193
• LogD (pH = 7.4): 3.1213193
• Log P: 3.1213193
• Molar Refractivity: 41.9881 cm^3
• Polarizability: 16.142736 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 32°C; 29-32 °C(lit.); 29-33°C; 30°C; 30-32 °C
• Boiling Point: 258 °C(lit.); 258-259°C
• Flash Point: 130 °C; 152°C(306°F); 266 °F
• Density: 1.51; 1.54 g/ml
• Hydrophobicity(logP): 3.111

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful
• RTECS: CZ5420000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-43-51/53; 36/37/38
• Safety Statements: 26-36; 36/37-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H317-H411-H401; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P262-P273-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: Cl2C6H3NO2

DETAILS

MP Biomedicals - 05212113

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D68401

Packaging
25, 100 g in glass bottle