3-chloro-5-hydroxybenzaldehyde

• ChemBase ID: 70841
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: C(=O)c1cc(cc(c1)O)Cl
• Canonical SMILES: O=Cc1cc(O)cc(c1)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-1-5(4-9)2-7(10)3-6/h1-4,10H
• InChIKey: BJENCCAVAIAGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-hydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-hydroxybenzaldehyde
• Synonyms: 3-Chloro-5-hydroxybenzaldehyde

Database IDs

• CAS Number: 1829-33-0
• MDL Number: MFCD08234659
• PubChem SID: 162036550
• PubChem CID: 21904648

CALCULATED PROPERTIES

• Acid pKa: 8.208745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9853848
• LogD (pH = 7.4): 1.9239804
• Log P: 1.9862275
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.74168 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%