(4-chloro-2-cyanophenyl)methyl acetate

• ChemBase ID: 247776
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: N#Cc1c(COC(=O)C)ccc(c1)Cl
• Canonical SMILES: N#Cc1cc(Cl)ccc1COC(=O)C
• InChI: InChI=1S/C10H8ClNO2/c1-7(13)14-6-8-2-3-10(11)4-9(8)5-12/h2-4H,6H2,1H3
• InChIKey: KARHIRHASQFDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-cyanophenyl)methyl acetate
• IUPAC Traditional name: (4-chloro-2-cyanophenyl)methyl acetate
• Synonyms: (4-chloro-2-cyanophenyl)methyl acetate

Database IDs

• PubChem SID: 164303686
• PubChem CID: 71758301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1071622
• LogD (pH = 7.4): 2.1071622
• Log P: 2.1071622
• Molar Refractivity: 52.5518 cm^3
• Polarizability: 20.349295 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%