1,3-dichloro-5-nitrobenzene

• ChemBase ID: 75039
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: [N+](=O)(c1cc(cc(c1)Cl)Cl)[O-]
• Canonical SMILES: Clc1cc(cc(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: RNABGKOKSBUFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-nitrobenzene
• IUPAC Traditional name: benzene, 1,3-dichloro-5-nitro-
• Synonyms: 1,3-Dichloro-5-nitrobenzene; 3,5-Dichloronitrobenzene; 1,3-Dichloro-5-nitrobenzene; 3,5-Dichloronitrobenzene; 5-Nitro-m-dichlorobenzene; 1,3-二氯-5-硝基苯

Database IDs

• CAS Number: 618-62-2
• EC Number: 210-557-3
• MDL Number: MFCD00007211
• Beilstein Number: 2208877
• PubChem SID: 24862566; 24857380; 162039957
• PubChem CID: 12064

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: 16.11415 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C; 62-65°C; 64-65 °C(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-33-51/53; 36/37/38
• Safety Statements: 26-36/37; 36-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400; H373-H302-H411-H401
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P280F-P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: Cl2C6H3NO2

DETAILS

MP Biomedicals - 05210132

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 289043

Packaging
25 g in glass bottle

Sigma Aldrich - 36573

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