2,2-dichloro-N-[8-(2,2-dichloroacetamido)octyl]acetamide

• ChemBase ID: 105013
• Molecular Formular: C12H20Cl4N2O2
• Molecular Mass: 366.1114
• Monoisotopic Mass: 364.02788861
• SMILES: ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)NCCCCCCCCNC(=O)C(Cl)Cl)Cl
• InChI: InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
• InChIKey: FAOMZVDZARKPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-[8-(2,2-dichloroacetamido)octyl]acetamide
• IUPAC Traditional name: 2,2-dichloro-N-[8-(2,2-dichloroacetamido)octyl]acetamide
• Synonyms: N,N′-Bis(dichloroacetyl)-1,8-octamethylenediamine; N,N′-Octamethylenebis(2,2-dichloroacetamide); N,N′-Octamethylenebis(dichloroacetamide); Fertilysin™; N,N'-bis [dichloroacetyl]-1,8-octamethylenediamine; N,N'-Octa-methylene-bis [2,2-dichloroacetamide], Fertilysin'; N,N'-OCTAMETHYLENEBIS(2,2-DICHLOROACETAMIDE); N,N′-八亚甲基双(2,2-二氯乙酰胺); N,N′-双(二氯乙酰基)-1,8-八亚甲基二胺; N,N′-八亚甲基双二氯乙酰胺

Database IDs

• CAS Number: 1477-57-2
• EC Number: 216-033-0
• MDL Number: MFCD00000841
• PubChem SID: 162093080
• PubChem CID: 15134

CALCULATED PROPERTIES

• Acid pKa: 10.694251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1339018
• LogD (pH = 7.4): 3.133709
• Log P: 3.1339042
• Molar Refractivity: 84.6218 cm^3
• Polarizability: 32.83079 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: AC6800000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H20Cl4N2O2

DETAILS

MP Biomedicals - 02158050

Crystalline