7-chloronaphthalene-1-carboxylic acid

• ChemBase ID: 797718
• Molecular Formular: C11H7ClO2
• Molecular Mass: 206.62508
• Monoisotopic Mass: 206.01345714
• SMILES: c1(cc2c(cc1)cccc2C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(ccc2)C(=O)O
• InChI: InChI=1S/C11H7ClO2/c12-8-5-4-7-2-1-3-9(11(13)14)10(7)6-8/h1-6H,(H,13,14)
• InChIKey: DRFVKRLEVHHCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 7-chloronaphthalene-1-carboxylic acid
• Synonyms: 7-Chloro-naphthalene-1-carboxylic acid

Database IDs

• CAS Number: 58926-30-0

CALCULATED PROPERTIES

• Acid pKa: 3.6142185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3427104
• LogD (pH = 7.4): -0.11367467
• Log P: 3.2243502
• Molar Refractivity: 54.5692 cm^3
• Polarizability: 22.018112 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%