5-chloronaphthalene-1-carboxylic acid

• ChemBase ID: 57967
• Molecular Formular: C11H7ClO2
• Molecular Mass: 206.62508
• Monoisotopic Mass: 206.01345714
• SMILES: c1cc(c2c(c1)c(ccc2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cccc2c1cccc2Cl
• InChI: InChI=1S/C11H7ClO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1-6H,(H,13,14)
• InChIKey: CPGDMBASSDNQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-chloronaphthalene-1-carboxylic acid
• Synonyms: 5-Chloro-1-naphthoic acid

Database IDs

• CAS Number: 16650-52-5
• MDL Number: MFCD03259900
• PubChem SID: 162062730
• PubChem CID: 937057

CALCULATED PROPERTIES

• Acid pKa: 3.6141996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3426923
• LogD (pH = 7.4): -0.11368136
• Log P: 3.2243502
• Molar Refractivity: 54.5692 cm^3
• Polarizability: 22.026976 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false