2-hydroxy-3-methoxybenzonitrile

• ChemBase ID: 43732
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1ccc(c(c1OC)O)C#N
• Canonical SMILES: COc1cccc(c1O)C#N
• InChI: InChI=1S/C8H7NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,1H3
• InChIKey: NILKMGHUFOHVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methoxybenzonitrile
• IUPAC Traditional name: 2-hydroxy-3-methoxybenzonitrile
• Synonyms: 2-Hydroxy-3-methoxybenzenecarbonitrile; 2-Hydroxy-3-methoxybenzonitrile

Database IDs

• CAS Number: 6812-16-4
• MDL Number: MFCD02261936
• PubChem SID: 162048495
• PubChem CID: 12507071

CALCULATED PROPERTIES

• Acid pKa: 8.650322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3678008
• LogD (pH = 7.4): 1.3445593
• Log P: 1.3681054
• Molar Refractivity: 40.2237 cm^3
• Polarizability: 15.292032 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%