N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanamide

• ChemBase ID: 157288
• Molecular Formular: C15H18Cl2N2O2
• Molecular Mass: 329.22162
• Monoisotopic Mass: 328.07453319
• SMILES: CC(C)C(C)(C#N)NC(=O)C(C)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: N#CC(C(C)C)(NC(=O)C(Oc1ccc(cc1Cl)Cl)C)C
• InChI: InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)
• InChIKey: IUOKJNROJISWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanamide
• IUPAC Traditional name: N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanamide
• Synonyms: N-(1-Cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propionamide; Fenoxanil; N-(1-氰基-1,2-二甲基丙基)-2-(2,4-二氯苯氧基)丙酰胺; 氰菌胺

Database IDs

• CAS Number: 115852-48-7
• MDL Number: MFCD06798290
• PubChem SID: 162251425; 24860565
• PubChem CID: 11262655

CALCULATED PROPERTIES

• Acid pKa: 6.588776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8820894
• LogD (pH = 7.4): 3.2786496
• Log P: 3.9121025
• Molar Refractivity: 82.6949 cm^3
• Polarizability: 32.44256 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H18Cl2N2O2

DETAILS

Sigma Aldrich - 33872

Legal Information
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