N-(3,4-dichlorophenyl)-N-propanoylpropanamide

• ChemBase ID: 157824
• Molecular Formular: C12H13Cl2NO2
• Molecular Mass: 274.14312
• Monoisotopic Mass: 273.03233402
• SMILES: CCC(=O)N(c1ccc(c(c1)Cl)Cl)C(=O)CC
• Canonical SMILES: CCC(=O)N(c1ccc(c(c1)Cl)Cl)C(=O)CC
• InChI: InChI=1S/C12H13Cl2NO2/c1-3-11(16)15(12(17)4-2)8-5-6-9(13)10(14)7-8/h5-7H,3-4H2,1-2H3
• InChIKey: ZDAFHQWFOMHDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-N-propanoylpropanamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-N-propanoylpropanamide
• Synonyms: 3,4-Dichlorophenyldipropionamide; 3,4-二氯苯基二丙酰胺

Database IDs

• CAS Number: 954-24-5
• MDL Number: MFCD00143059
• Beilstein Number: 2981503
• PubChem SID: 162251961; 24869303
• PubChem CID: 3295217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4491155
• LogD (pH = 7.4): 3.4491155
• Log P: 3.4491155
• Molar Refractivity: 67.5695 cm^3
• Polarizability: 26.47166 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H13Cl2NO2

DETAILS

Sigma Aldrich - 45733

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