naphthalene-1,4-dicarboxylic acid

• ChemBase ID: 110302
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: OC(=O)c1ccc(C(=O)O)c2c1cccc2
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)
• InChIKey: ABMFBCRYHDZLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4-dicarboxylic acid
• IUPAC Traditional name: naphthalene-1,4-dicarboxylic acid
• Synonyms: Naphthalene-1,4-dicarboxylic acid; NAPHTHALENE-1,4-DICARBOXYLIC ACID; 1,4-Naphthalenedicarboxylic acid; 1,4-Naphthalenedicarboxylic acid; 萘-1,4-二甲酸; 1,4-萘二甲酸

Database IDs

• CAS Number: 605-70-9
• EC Number: 210-094-7
• MDL Number: MFCD00014312
• Beilstein Number: 2051255
• PubChem SID: 24860150; 162095793
• PubChem CID: 69065

CALCULATED PROPERTIES

• Acid pKa: 2.8862126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6653641
• LogD (pH = 7.4): -4.297282
• Log P: 2.2778883
• Molar Refractivity: 57.0206 cm^3
• Polarizability: 22.490164 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 321-325°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 97%; 98+%
• Linear Formula: C10H6(CO2H)2

DETAILS

MP Biomedicals - 05214487

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 333581

Packaging
1 g in glass bottle