anthracene-9,10-dicarboxylic acid

• ChemBase ID: 143357
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: c1ccc2c(c1)c(c1ccccc1c2C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c2ccccc2c(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H10O4/c17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13/h1-8H,(H,17,18)(H,19,20)
• InChIKey: FDFGHPKPHFUHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-9,10-dicarboxylic acid
• IUPAC Traditional name: anthracene-9,10-dicarboxylic acid
• Synonyms: H2ADC; 9,10-Anthracenedicarboxylic acid; 9,10-蒽二羧酸

Database IDs

• CAS Number: 73016-08-7
• MDL Number: MFCD00229428
• PubChem SID: 162237577
• PubChem CID: 5219726

CALCULATED PROPERTIES

• Acid pKa: 2.4506664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4499578
• LogD (pH = 7.4): -3.555604
• Log P: 3.2673652
• Molar Refractivity: 73.4708 cm^3
• Polarizability: 30.020605 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

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H10O4

DETAILS

Sigma Aldrich - 724440

Packaging
500 mg in glass bottle
Protocols & Applications
Metal Organic Framework Linkers Technology Spotlight