2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene

• ChemBase ID: 296020
• Molecular Formular: C12H6Cl3NO3
• Molecular Mass: 318.53994
• Monoisotopic Mass: 316.9413261
• SMILES: c1cc(c(cc1[N+](=O)[O-])Cl)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H6Cl3NO3/c13-7-1-3-11(9(14)5-7)19-12-4-2-8(16(17)18)6-10(12)15/h1-6H
• InChIKey: SDEVFRSHCRPEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
• Synonyms: 2-Chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene; 2-氯-1-(2,4-二氯苯氧基)-4-硝基苯

Database IDs

• CAS Number: 22544-04-3
• MDL Number: MFCD00204155
• PubChem SID: 180681551
• PubChem CID: 2726875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2256513
• LogD (pH = 7.4): 5.2256513
• Log P: 5.2256513
• Molar Refractivity: 74.0379 cm^3
• Polarizability: 28.327372 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 98%