3-chloro-5-ethoxy-4-hydroxybenzonitrile

• ChemBase ID: 242453
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1(c(cc(C#N)cc1OCC)Cl)O
• Canonical SMILES: CCOc1cc(C#N)cc(c1O)Cl
• InChI: InChI=1S/C9H8ClNO2/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-4,12H,2H2,1H3
• InChIKey: BJQSBBHDXHABFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethoxy-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-chloro-5-ethoxy-4-hydroxybenzonitrile
• Synonyms: 3-chloro-5-ethoxy-4-hydroxybenzonitrile

Database IDs

• MDL Number: MFCD02256055
• PubChem SID: 164298363
• PubChem CID: 2455014

CALCULATED PROPERTIES

• Acid pKa: 6.8721657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3110564
• LogD (pH = 7.4): 1.7002198
• Log P: 2.328958
• Molar Refractivity: 49.7771 cm^3
• Polarizability: 19.059664 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%