3-chloro-4-hydroxy-5-methoxybenzonitrile

• ChemBase ID: 238833
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1(c(cc(C#N)cc1OC)Cl)O
• Canonical SMILES: COc1cc(C#N)cc(c1O)Cl
• InChI: InChI=1S/C8H6ClNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
• InChIKey: GQXBIXKRMCRSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-5-methoxybenzonitrile
• IUPAC Traditional name: 3-chloro-4-hydroxy-5-methoxybenzonitrile
• Synonyms: 3-chloro-4-hydroxy-5-methoxybenzonitrile

Database IDs

• CAS Number: 5485-88-1
• MDL Number: MFCD01647614
• PubChem SID: 164294743
• PubChem CID: 1220717

CALCULATED PROPERTIES

• Acid pKa: 6.884644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.954745
• LogD (pH = 7.4): 1.3526486
• Log P: 1.9721501
• Molar Refractivity: 45.0285 cm^3
• Polarizability: 17.232948 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%