2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile

• ChemBase ID: 145524
• Molecular Formular: C10H9Cl2N
• Molecular Mass: 214.09116
• Monoisotopic Mass: 213.01120465
• SMILES: Cc1c(cccc1Cl)CC(C#N)Cl
• Canonical SMILES: Cc1c(CC(C#N)Cl)cccc1Cl
• InChI: InChI=1S/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3
• InChIKey: YYJUXSGXHHPBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile
• IUPAC Traditional name: orthonil
• Synonyms: 2-Chloro-3-(3-chloro-o-tolyl)propionitrile; 2-氯-3-(3-氯邻甲苯基)丙腈

Database IDs

• CAS Number: 21342-85-8
• MDL Number: MFCD00001860
• PubChem SID: 162239729
• PubChem CID: 30603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7145035
• LogD (pH = 7.4): 3.7145035
• Log P: 3.7145035
• Molar Refractivity: 55.3351 cm^3
• Polarizability: 21.164522 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H9Cl2N