5-chloro-2-hydroxy-3-nitrobenzaldehyde

• ChemBase ID: 229006
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)Cl)C=O)O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H
• InChIKey: YSDCZOBSHGDCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 5-chloro-2-hydroxy-3-nitrobenzaldehyde
• Synonyms: 5-Chloro-2-hydroxy-3-nitro-benzaldehyde

Database IDs

• CAS Number: 16634-90-5
• MDL Number: MFCD00462959
• PubChem SID: 164284916
• PubChem CID: 177763

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.9367536
• LogD (pH = 7.4): 0.75525135
• Log P: 2.5762117
• Molar Refractivity: 46.7524 cm^3
• Polarizability: 16.791256 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.951163
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%