2,3-dihydroxybenzonitrile

• ChemBase ID: 59112
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: N#Cc1c(c(O)ccc1)O
• Canonical SMILES: N#Cc1cccc(c1O)O
• InChI: InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H
• InChIKey: XHPDHXXZBWDFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybenzonitrile
• IUPAC Traditional name: 2,3-dihydroxybenzonitrile
• Synonyms: 2,3-Dihydroxybenzonitrile

Database IDs

• CAS Number: 67984-81-0
• MDL Number: MFCD02261930
• PubChem SID: 162063875
• PubChem CID: 3017820

CALCULATED PROPERTIES

• Acid pKa: 8.147376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2212418
• LogD (pH = 7.4): 1.1513237
• Log P: 1.2222114
• Molar Refractivity: 35.7414 cm^3
• Polarizability: 13.388414 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%