methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

• ChemBase ID: 157071
• Molecular Formular: C14H9Cl2NO5
• Molecular Mass: 342.13096
• Monoisotopic Mass: 340.98577775
• SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
• InChIKey: SUSRORUBZHMPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
• IUPAC Traditional name: modown
• Synonyms: Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate; Bifenox; 5-(2,4-Dichlorophenoxy)-2-nitrobenzoic Acid Methyl Ester; 2,4-Dichlorophenyl 3-(methoxycarbonyl)-4-nitrophenyl Ether; Bifenox; 5-(2,4-二氯苯氧基)-2-硝基苯甲酸甲酯; 甲羧除草醚

Database IDs

• CAS Number: 42576-02-3
• EC Number: 255-894-7
• MDL Number: MFCD00055314
• Beilstein Number: 2170169
• PubChem SID: 162251208; 24868809
• PubChem CID: 39230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6250834
• LogD (pH = 7.4): 4.6250834
• Log P: 4.6250834
• Molar Refractivity: 81.2584 cm^3
• Polarizability: 30.871428 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DG7890000
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H9Cl2NO5

DETAILS

Sigma Aldrich - 31477

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

Toronto Research Chemicals - B382900

Herbicide.

REFERENCES

• Leather, G.R., et al.: Pestic. Biochem. Physiol., 7, 437 (1977)