3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde

• ChemBase ID: 93004
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=Cc1c(cc(c(c1C)Cl)C)O
• Canonical SMILES: O=Cc1c(O)cc(c(c1C)Cl)C
• InChI: InChI=1S/C9H9ClO2/c1-5-3-8(12)7(4-11)6(2)9(5)10/h3-4,12H,1-2H3
• InChIKey: NXNLQPJNVDGFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde
• IUPAC Traditional name: 3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde
• Synonyms: 3-Chloro-2,4-dimethyl-6-hydroxybenzaldehyde 98%

Database IDs

• CAS Number: 81322-67-0
• MDL Number: MFCD00732125
• PubChem SID: 162079702
• PubChem CID: 3335082

CALCULATED PROPERTIES

• Acid pKa: 8.083682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6619473
• LogD (pH = 7.4): 3.581948
• Log P: 3.6630702
• Molar Refractivity: 49.5101 cm^3
• Polarizability: 18.245085 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant