1,4-dichloro-2-nitrobenzene

• ChemBase ID: 89816
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: Clc1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: RZKKOBGFCAHLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-nitrobenzene
• IUPAC Traditional name: 2,5-dichloronitrobenzene
• Synonyms: 1,4-Dichloro-2-nitrobenzene; 1,4-Dichloro-2-nitrobenzene; 2,5-Dichloronitrobenzene; 2,5-Dichloronitrobenzene; Nitro-p-dichlorobenzene; 1,4-Dichloro-2-nitrobenzene; 2,5-二氯硝基苯; 硝基对二氯苯; 1,4-二氯-2-硝基苯

Database IDs

• CAS Number: 89-61-2
• EC Number: 201-923-3
• MDL Number: MFCD00007074
• Beilstein Number: 778109
• PubChem SID: 24862564; 162076672; 24862159; 24853493
• PubChem CID: 6977

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: 16.135998 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52.8°C; 52-54 °C; 52-54 °C(lit.); 52-54°C; 53-57°C
• Boiling Point: 266-269 °C(lit.); 266-269°C; 266-269°C
• Flash Point: 113 °C; 113°C; 125°C(257°F); 235.4 °F
• Density: 1.6
• Vapor Pressure: <0.1 mmHg ( 25 °C)
• Vapor Density: 6.6 (vs air)

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: CZ5260000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36-51/53; 22-36-68-51/53; R:22-36
• Safety Statements: 26-36/37-61; 26-60; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• Explode Limits: 9.2 %
• GHS Hazard statements: H302-H319-H411; H341-H302-H319-H411-H401
• GHS Precautionary statements: P273-P305 + P351 + P338; P280H-P273-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: Cl2C6H3NO2

DETAILS

MP Biomedicals - 05204172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 225371

Packaging
100 g in glass bottle

Sigma Aldrich - 36572

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH