2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8,10-dicarboxylic acid

• ChemBase ID: 139844
• Molecular Formular: C14H6O7
• Molecular Mass: 286.19324
• Monoisotopic Mass: 286.01135253
• SMILES: c1cc(c2c(ccc3c2c1C(=O)OC3=O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c3c1c(ccc3C(=O)OC2=O)C(=O)O
• InChI: InChI=1S/C14H6O7/c15-11(16)5-1-3-7-10-8(14(20)21-13(7)19)4-2-6(9(5)10)12(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: YQXRNSHBINARCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-8,10-dicarboxylic acid
• IUPAC Traditional name: 2,4-dioxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-8,10-dicarboxylic acid
• Synonyms: 1,3-Dioxo-1H,3H-naphtho[1,8-cd]pyran-6,7-dicarbonsäure; 1,4,5,8-Naphthalintetracarbonsäure-1,8-monoanhydrid; 1,3-Dioxo-1H,3H-naphtho[1,8-c,d]pyran-6,7-dicarboxylic acid; 1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride; 1,3-二氧代-1H,3H-萘并[1,8-cd]吡喃-6,7-二羧酸; 1,4,5,8-萘四甲酸 1,8-单酸酐

Database IDs

• CAS Number: 52671-72-4
• MDL Number: MFCD04477874
• PubChem SID: 24885408; 162234092
• PubChem CID: 132336

CALCULATED PROPERTIES

• Acid pKa: 2.6623917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1044717
• LogD (pH = 7.4): -5.1912107
• Log P: 1.7272263
• Molar Refractivity: 68.3276 cm^3
• Polarizability: 26.361786 Å^3
• Polar Surface Area: 117.97 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); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-50
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Empirical Formula (Hill Notation): C14H6O7

DETAILS

Sigma Aldrich - 677957

General description
May contain varying amounts of tetracarboxylic acid
Packaging
5, 25 g in glass bottle