naphthalene-1,4,5,8-tetracarboxylic acid hydrate

• ChemBase ID: 137289
• Molecular Formular: C14H10O9
• Molecular Mass: 322.2238
• Monoisotopic Mass: 322.0324819
• SMILES: c1cc(c2c(ccc(c2c1C(=O)O)C(=O)O)C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1ccc(c2c1c(ccc2C(=O)O)C(=O)O)C(=O)O.O
• InChI: InChI=1S/C14H8O8.H2O/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20;/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1H2
• InChIKey: JOTVGKXYQGCQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4,5,8-tetracarboxylic acid hydrate
• IUPAC Traditional name: naphthalene-1,4,5,8-tetracarboxylic acid hydrate
• Synonyms: 1,4,5,8-Naphthalenetetracarboxylic acid hydrate; 1,4,5,8-萘四甲酸 水合物

Database IDs

• CAS Number: 199926-43-7
• EC Number: 204-924-7
• MDL Number: MFCD00149266
• PubChem SID: 162231553
• PubChem CID: 66776672

CALCULATED PROPERTIES

• Acid pKa: 2.3928976
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.653437
• LogD (pH = 7.4): -11.61872
• Log P: 1.5930542
• Molar Refractivity: 71.533 cm^3
• Polarizability: 27.348095 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK3690000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H4(CO2H)4·xH2O