1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid

• ChemBase ID: 108528
• Molecular Formular: C9H4O5
• Molecular Mass: 192.12506
• Monoisotopic Mass: 192.00587323
• SMILES: OC(=O)c1ccc2C(=O)OC(=O)c2c1
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)
• InChIKey: SRPWOOOHEPICQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid
• IUPAC Traditional name: trimellitic anhydride
• Synonyms: Trimellitic anhydride; 1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylic acid; TRIMELLITIC ANHYDRIDE; Benzene-1,2,4-tricarboxylic anhydride; Trimellitic anhydride; 1,2,4-Benzenetricarboxylic anhydride; 4-Carboxyphthalic anhydride; 偏苯三酸酐; 苯-1,2,4-三羧酸酐; 偏苯三酸酐; 1,2,4-苯三酸酐

Database IDs

• CAS Number: 552-30-7
• EC Number: 209-008-0
• MDL Number: MFCD00005925
• Beilstein Number: 9394
• Merck Index: 149703
• PubChem SID: 162094386; 24891792; 24889612
• PubChem CID: 11089

CALCULATED PROPERTIES

• Acid pKa: 3.3836186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0230638
• LogD (pH = 7.4): -2.3268316
• Log P: 1.0801666
• Molar Refractivity: 44.6212 cm^3
• Polarizability: 16.568247 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163°C; 163-166 °C(lit.); 164-168 °C; 165-169°C
• Boiling Point: 240°C; 240-245°C/14mm
• Flash Point: 227 °C; 227°C(440°F); 440.6 °F
• Density: 1.540
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: 6.6 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: DC2050000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 37-41-42/43; R:37-41-42/43
• Safety Statements: 22-26-36/37/39; S:22-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• Explode Limits: 7 %
• GHS Hazard statements: H317-H318-H334-H335; H334-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C9H4O5

DETAILS

MP Biomedicals - 05207703

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B4600

Packaging
1 kg in poly bottle
25, 500 g in poly bottle