1-(2,3,6-trichlorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799054
• Molecular Formular: C10H6Cl3N
• Molecular Mass: 246.52034
• Monoisotopic Mass: 244.95658224
• SMILES: C1(CC1)(C#N)c1c(c(ccc1Cl)Cl)Cl
• Canonical SMILES: N#CC1(CC1)c1c(Cl)ccc(c1Cl)Cl
• InChI: InChI=1S/C10H6Cl3N/c11-6-1-2-7(12)9(13)8(6)10(5-14)3-4-10/h1-2H,3-4H2
• InChIKey: ZDUYEVPLQDIBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,6-trichlorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(2,3,6-trichlorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(2,3,6-trichlorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-53-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1163516
• LogD (pH = 7.4): 4.1163516
• Log P: 4.1163516
• Molar Refractivity: 58.0326 cm^3
• Polarizability: 22.532742 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%