5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methanesulfonyl-2-nitrobenzamide

• ChemBase ID: 158439
• Molecular Formular: C15H10ClF3N2O6S
• Molecular Mass: 438.7629096
• Monoisotopic Mass: 437.99001939
• SMILES: CS(=O)(=O)NC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)
• InChIKey: BGZZWXTVIYUUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methanesulfonyl-2-nitrobenzamide
• IUPAC Traditional name: fomesafen
• Synonyms: 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitrobenzamide; Fomesafen; U - Aflatoxin G1 solution; 5-[2-氯-4-(三氟甲基)苯氧基]-N-(甲磺酰基)-2-硝基苯甲酰胺; 氟磺胺草醚; 黄曲霉素 G1 溶液

Database IDs

• CAS Number: 72178-02-0; 1165-39-5
• EC Number: 276-439-9
• MDL Number: MFCD01632756
• Beilstein Number: 8165046
• PubChem SID: 162252575; 24870039
• PubChem CID: 51556

CALCULATED PROPERTIES

• Acid pKa: 3.992381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.378113
• LogD (pH = 7.4): 2.2880707
• Log P: 3.2296977
• Molar Refractivity: 92.6473 cm^3
• Polarizability: 34.87725 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CV2475000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H10ClF3N2O6S

DETAILS

Sigma Aldrich - 46325

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

Sigma Aldrich - 46325

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