5-(chloromethyl)-2-hydroxybenzaldehyde

• ChemBase ID: 234156
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1(c(ccc(c1)CCl)O)C=O
• Canonical SMILES: ClCc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C8H7ClO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H,4H2
• InChIKey: WFACWTZLXIFJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-(chloromethyl)-2-hydroxybenzaldehyde
• Synonyms: 5-(chloromethyl)-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 23731-06-8
• MDL Number: MFCD00226977
• PubChem SID: 164290066
• PubChem CID: 335291

CALCULATED PROPERTIES

• Acid pKa: 8.358364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6188278
• LogD (pH = 7.4): 2.574422
• Log P: 2.6194248
• Molar Refractivity: 44.4898 cm^3
• Polarizability: 16.518312 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%