3-hydroxy-4-nitrobenzonitrile

• ChemBase ID: 116475
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1c(cc(C#N)cc1)O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c8-4-5-1-2-6(9(11)12)7(10)3-5/h1-3,10H
• InChIKey: JHNIFYUIFUWEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-nitrobenzonitrile
• IUPAC Traditional name: 3-hydroxy-4-nitrobenzonitrile
• Synonyms: 3-hydroxy-4-nitrobenzonitrile

Database IDs

• CAS Number: 18495-15-3
• MDL Number: MFCD06657032
• PubChem SID: 162101000
• PubChem CID: 15111921

CALCULATED PROPERTIES

• Acid pKa: 5.5427656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1894605
• LogD (pH = 7.4): -0.16407053
• Log P: 1.4657608
• Molar Refractivity: 40.081 cm^3
• Polarizability: 14.726587 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.228

Product Information

• Purity: 95+%; 98%