1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyl chloride

• ChemBase ID: 90933
• Molecular Formular: C9H3ClO4
• Molecular Mass: 210.57072
• Monoisotopic Mass: 209.97198626
• SMILES: O=C1c2c(cc(cc2)C(=O)Cl)C(=O)O1
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)C(=O)Cl
• InChI: InChI=1S/C9H3ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H
• InChIKey: NJMOHBDCGXJLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyl chloride
• IUPAC Traditional name: trimellitic anhydride chloride
• Synonyms: 1,3-Dihydro-1,3-dioxo-2-benzofuran-5-carbonyl chloride; 1,3-Dihydro-1,3-dioxoisobenzofuran-5-carbonyl chloride; 4-(Chlorocarbonyl)phthalic acid anhydride; 5-(Chlorocarbonyl)-1,3-dihydro-1,3-dioxo-2-benzofuran; Trimellitic acid anhydride chloride; Benzen; 1,3-Dihydro-1,3-dioxobenzo[c]furan-5-carbonyl chloride; 1,3-dioxo-1,3-dihydroisobenzofuran-5-carbonyl chloride; Benzene-1,2,4-tricarboxylic 1,2-anhydride 4-chloride; Trimellitic anhydride chloride; 1,2,4-Benzenetricarboxylic 1,2-anhydride 4-chloride; Phthalic anhydride 4-carbonyl chloride; 苯-1,2,4-三羧酸 1,2-酐 4-甲酸氯; 氯化偏苯三酸酐; 氯化偏苯三酸 酐

Database IDs

• CAS Number: 1204-28-0
• EC Number: 214-874-8
• MDL Number: MFCD00005924
• Beilstein Number: 610823
• PubChem SID: 24900406; 162077637
• PubChem CID: 70998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6134962
• LogD (pH = 7.4): 1.6134962
• Log P: 1.6134962
• Molar Refractivity: 48.4797 cm^3
• Polarizability: 17.993874 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.); 66-68°C; 67-69°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H3ClO4

DETAILS

Sigma Aldrich - T68020

Packaging
100, 500 g in glass bottle