2-chloro-6-hydroxy-3-nitrobenzaldehyde

• ChemBase ID: 238838
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: c1([N+](=O)[O-])c(c(c(cc1)O)C=O)Cl
• Canonical SMILES: O=Cc1c(O)ccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-7-4(3-10)6(11)2-1-5(7)9(12)13/h1-3,11H
• InChIKey: OFNDKKDWCHJDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-hydroxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 2-chloro-6-hydroxy-3-nitrobenzaldehyde
• Synonyms: 2-chloro-6-hydroxy-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD22378645
• PubChem SID: 164294748
• PubChem CID: 71756245

CALCULATED PROPERTIES

• Acid pKa: 5.4810185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.26978
• LogD (pH = 7.4): 0.900129
• Log P: 2.5762117
• Molar Refractivity: 46.7524 cm^3
• Polarizability: 16.835283 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%