bis(2,4-dichloro-5-nitrophenyl) carbonate

• ChemBase ID: 162265
• Molecular Formular: C13H4Cl4N2O7
• Molecular Mass: 441.99206
• Monoisotopic Mass: 439.8772612
• SMILES: c1(c(cc(c(c1)Cl)OC(=O)Oc1cc(c(cc1Cl)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
• Canonical SMILES: O=C(Oc1cc([N+](=O)[O-])c(cc1Cl)Cl)Oc1cc([N+](=O)[O-])c(cc1Cl)Cl
• InChI: InChI=1S/C13H4Cl4N2O7/c14-5-1-7(16)11(3-9(5)18(21)22)25-13(20)26-12-4-10(19(23)24)6(15)2-8(12)17/h1-4H
• InChIKey: CVUDBPILLYLOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4-dichloro-5-nitrophenyl) carbonate
• IUPAC Traditional name: bis(2,4-dichloro-5-nitrophenyl) carbonate
• Synonyms: 2,4-Dichloro-5-nitrophenol Carbonate Ester; Bis(2,4-dichloro-5-nitrophenyl) Carbonate

Database IDs

• CAS Number: 39489-75-3
• PubChem SID: 162256400
• PubChem CID: 3016080

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.1539035
• LogD (pH = 7.4): 6.1539035
• Log P: 6.1539035
• Molar Refractivity: 92.4602 cm^3
• Polarizability: 35.136288 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B426210

A 2,4-disubstituted-5-nitrophenol used as microbiocide. Fungicide.