4-chloro-1-hydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 58405
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: c1ccc2c(c1)c(c(cc2Cl)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(Cl)c2c(c1O)cccc2
• InChI: InChI=1S/C11H7ClO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)
• InChIKey: XRWGZDGUXYNIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-hydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-hydroxynaphthalene-2-carboxylic acid
• Synonyms: 4-Chloro-1-hydroxy-2-naphthoic acid; 4-chloro-1-hydroxynaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 5409-15-4
• MDL Number: MFCD00458680
• PubChem SID: 162063168
• PubChem CID: 79416

CALCULATED PROPERTIES

• Acid pKa: 2.5024297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68465763
• LogD (pH = 7.4): 0.05951722
• Log P: 3.5707848
• Molar Refractivity: 56.5501 cm^3
• Polarizability: 22.64013 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 4.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%