2-chloro-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 16952
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(cc(c(cc1Cl)O)OC)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-4,11H,1H3
• InChIKey: ZOKLABLCKDZYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-chloro-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 2-chloro-4-hydroxy-5-methoxybenzaldehyde; 2-Chloro-4-hydroxy-5-methoxy-benzaldehyde

Database IDs

• CAS Number: 18268-76-3
• MDL Number: MFCD02379943
• PubChem SID: 160980259
• PubChem CID: 29000

CALCULATED PROPERTIES

• Acid pKa: 7.1517043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8190538
• LogD (pH = 7.4): 1.3918402
• Log P: 1.8285563
• Molar Refractivity: 45.8909 cm^3
• Polarizability: 17.305208 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false