naphthalene-2,3-dicarboxylic acid

• ChemBase ID: 149185
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: c1ccc2cc(c(cc2c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)
• InChIKey: KHARCSTZAGNHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,3-dicarboxylic acid
• IUPAC Traditional name: naphthalene-2,3-dicarboxylic acid
• Synonyms: 2,3-Naphthalenedicarboxylic acid; 2,3-萘二羧酸

Database IDs

• CAS Number: 2169-87-1
• EC Number: 218-517-7
• MDL Number: MFCD00004104
• Beilstein Number: 1967507
• PubChem SID: 24897358; 162243353
• PubChem CID: 95073

CALCULATED PROPERTIES

• Acid pKa: 2.8445141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6779686
• LogD (pH = 7.4): -3.2061863
• Log P: 2.2778883
• Molar Refractivity: 57.0206 cm^3
• Polarizability: 22.48602 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-242 °C; 238-240 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (T); 95%
• Grade: technical
• Linear Formula: C10H6(CO2H)2

DETAILS

Sigma Aldrich - N400

Packaging
5 g in glass bottle