6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

• ChemBase ID: 149182
• Molecular Formular: C14H4O6
• Molecular Mass: 268.17796
• Monoisotopic Mass: 268.00078785
• SMILES: c1cc2c3c(ccc4c3c1C(=O)OC4=O)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c3c1ccc1c3c(cc2)C(=O)OC1=O
• InChI: InChI=1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H
• InChIKey: YTVNOVQHSGMMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,13-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• IUPAC Traditional name: 6,13-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• Synonyms: Naphthalene-1,4,5,8-tetracarboxylic acid dianhydride; NTCDA; 1,4,5,8-Naphthalenetetracarboxylic dianhydride; 萘-1,4,5,8-四甲酸二酐; 1,4,5,8-萘四甲酸酐

Database IDs

• CAS Number: 81-30-1
• EC Number: 201-342-5
• MDL Number: MFCD00006915
• Beilstein Number: 272788
• PubChem SID: 24897857; 162243350; 24886007
• PubChem CID: 6678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8613982
• LogD (pH = 7.4): 1.8613982
• Log P: 1.8613982
• Molar Refractivity: 65.1222 cm^3
• Polarizability: 25.38846 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C
• Semiconductor Properties: N-type (mobility=0.003 cm2/V·s)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: QK3695000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥95.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C14H4O6

DETAILS

Sigma Aldrich - N818

Application
An n-channel organic semiconductor.1
Packaging
5, 25, 100 g in glass bottle