1,2-dichloro-3-nitrobenzene

• ChemBase ID: 77085
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: [N+](=O)(c1c(c(ccc1)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• InChIKey: CMVQZRLQEOAYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-nitrobenzene
• IUPAC Traditional name: 2,3-dichloronitrobenzene
• Synonyms: 2,3-Dichloronitrobenzene; 3-Nitro-o-dichlorobenzene; 1,2-Dichloro-3-nitrobenzene; 2,3-Dichloronitrobenzene; vic.-Nitro-o-dichlorobenzene; 1,2-Dichloro-3-nitrobenzene; 连邻硝基邻二氯苯; 1,2-二氯-3-硝基苯

Database IDs

• CAS Number: 3209-22-1
• EC Number: 221-717-7
• MDL Number: MFCD00007062
• Beilstein Number: 2048029
• PubChem SID: 24869242; 162041959
• PubChem CID: 18555

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: 16.165426 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.); 60-64°C; 61-62°C
• Boiling Point: 257-258 °C(lit.); 257-258°C; 257-258°C
• Flash Point: 123°C(253°F); 124 °C; 255.2 °F
• Density: 1.449 g/mL at 25 °C(lit.); 1.45

Safety Information

• RTECS: CZ5240000
• 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: 22-33-51/53; 22-51/53
• Safety Statements: 36-61; 60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H373-H302-H411-H401
• GHS Precautionary statements: P280F-P273; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3NO2

DETAILS

MP Biomedicals - 05201979

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45682

Legal Information
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