4-chloro-2-hydroxybenzaldehyde

• ChemBase ID: 66656
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: C(=O)c1c(cc(cc1)Cl)O
• Canonical SMILES: O=Cc1ccc(cc1O)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H
• InChIKey: QNZWAJZEJAOVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-chlorosalicylaldehyde
• Synonyms: 4-Chloro-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 2420-26-0
• MDL Number: MFCD06252499
• PubChem SID: 162032393
• PubChem CID: 520101

CALCULATED PROPERTIES

• Acid pKa: 7.6572266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6332374
• LogD (pH = 7.4): 2.44688
• Log P: 2.6362276
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.7449255 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52°C
• Boiling Point: 230°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%