2-chloro-4-cyano-6-methoxyphenyl acetate

• ChemBase ID: 235771
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: c1(c(cc(C#N)cc1OC)Cl)OC(=O)C
• Canonical SMILES: N#Cc1cc(Cl)c(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C10H8ClNO3/c1-6(13)15-10-8(11)3-7(5-12)4-9(10)14-2/h3-4H,1-2H3
• InChIKey: HROKRSOMNQYVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-cyano-6-methoxyphenyl acetate
• IUPAC Traditional name: 2-chloro-4-cyano-6-methoxyphenyl acetate
• Synonyms: 2-chloro-4-cyano-6-methoxyphenyl acetate

Database IDs

• MDL Number: MFCD02256375
• PubChem SID: 164291681
• PubChem CID: 2080949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8829764
• LogD (pH = 7.4): 1.8829764
• Log P: 1.8829764
• Molar Refractivity: 54.18 cm^3
• Polarizability: 21.085726 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.483

Product Information

• Purity: 95%