5-chloro-2-(2-methoxyethoxy)benzonitrile

• ChemBase ID: 235410
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1(C#N)c(ccc(c1)Cl)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1C#N)Cl
• InChI: InChI=1S/C10H10ClNO2/c1-13-4-5-14-10-3-2-9(11)6-8(10)7-12/h2-3,6H,4-5H2,1H3
• InChIKey: HSFHZEQYEDVDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-methoxyethoxy)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(2-methoxyethoxy)benzonitrile
• Synonyms: 5-chloro-2-(2-methoxyethoxy)benzonitrile

Database IDs

• MDL Number: MFCD16769702
• PubChem SID: 164291320
• PubChem CID: 17821617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.22874
• LogD (pH = 7.4): 2.22874
• Log P: 2.22874
• Molar Refractivity: 54.0911 cm^3
• Polarizability: 20.946157 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%