2-chloro-4-hydroxybenzoic acid hydrate

• ChemBase ID: 81219
• Molecular Formular: C7H7ClO4
• Molecular Mass: 190.58108
• Monoisotopic Mass: 190.00328638
• SMILES: O=C(c1c(cc(cc1)O)Cl)O.O
• Canonical SMILES: Oc1ccc(c(c1)Cl)C(=O)O.O
• InChI: InChI=1S/C7H5ClO3.H2O/c8-6-3-4(9)1-2-5(6)7(10)11;/h1-3,9H,(H,10,11);1H2
• InChIKey: LVNLXWMDILTYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-hydroxybenzoic acid hydrate
• IUPAC Traditional name: 2-chloro-4-hydroxybenzoic acid hydrate
• Synonyms: 2-Chloro-4-hydroxybenzoic Acid Hydrate; 4-Carboxy-3-chlorophenol hydrate; 2-Chloro-4-hydroxybenzoic acid hydrate 98+%

Database IDs

• CAS Number: 440123-65-9
• MDL Number: MFCD00045855
• PubChem SID: 162068338
• PubChem CID: 53395443

CALCULATED PROPERTIES

• Acid pKa: 3.3894281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16648223
• LogD (pH = 7.4): -1.4836203
• Log P: 1.931308
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.266879 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°C

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - C366595

2-Chloro-4-hydroxybenzoic Acidis a benzoic acid derivative used in the preparation of selective 5-HT2C receptor agonists.

REFERENCES

• Wacker, D.A. et al.: J. Med. Chem., 50, 1365 (2007)