(2H7)naphthalene-1-carboxylic acid

• ChemBase ID: 174962
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: c12c(cccc1C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
• InChIKey: LNETULKMXZVUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)naphthalene-1-carboxylic acid
• IUPAC Traditional name: (^2H₇)naphthalene-1-carboxylic acid
• Synonyms: α-Naphthylcarboxylic Acid-d7; 1-Carboxynaphthalene-d7; NSC 37569-d7; 1-Naphthoic Acid-d7

Database IDs

• CAS Number: 634179-80-9
• PubChem SID: 164230872
• PubChem CID: 45039991

CALCULATED PROPERTIES

• Acid pKa: 3.6324365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7562483
• LogD (pH = 7.4): -0.711138
• Log P: 2.6203055
• Molar Refractivity: 49.7644 cm^3
• Polarizability: 20.220387 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; Ethyl Acetate; Methanol
• Apperance: White Solid