5-chloro-2-hydroxy-4-methylbenzaldehyde

• ChemBase ID: 75740
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=Cc1c(cc(c(c1)Cl)C)O
• Canonical SMILES: O=Cc1cc(Cl)c(cc1O)C
• InChI: InChI=1S/C8H7ClO2/c1-5-2-8(11)6(4-10)3-7(5)9/h2-4,11H,1H3
• InChIKey: TVDVRKLTHSTZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxy-4-methylbenzaldehyde
• IUPAC Traditional name: 5-chloro-2-hydroxy-4-methylbenzaldehyde
• Synonyms: 5-Chloro-2-hydroxy-4-methylbenzaldehyde

Database IDs

• CAS Number: 3328-68-5
• MDL Number: MFCD03094618
• PubChem SID: 162040658
• PubChem CID: 2735740

CALCULATED PROPERTIES

• Acid pKa: 7.9598026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.148156
• LogD (pH = 7.4): 3.0448267
• Log P: 3.149649
• Molar Refractivity: 44.4689 cm^3
• Polarizability: 16.488539 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%