4-chloro-2-ethoxybenzonitrile

• ChemBase ID: 241444
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N#Cc1c(cc(cc1)Cl)OCC
• Canonical SMILES: CCOc1cc(Cl)ccc1C#N
• InChI: InChI=1S/C9H8ClNO/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3
• InChIKey: MRSPUXVVGZDCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethoxybenzonitrile
• IUPAC Traditional name: 4-chloro-2-ethoxybenzonitrile
• Synonyms: 4-chloro-2-ethoxybenzonitrile

Database IDs

• MDL Number: MFCD17290875
• PubChem SID: 164297354
• PubChem CID: 22721189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6325233
• LogD (pH = 7.4): 2.6325233
• Log P: 2.6325233
• Molar Refractivity: 47.7962 cm^3
• Polarizability: 18.39708 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.11

Product Information

• Purity: 95%