but-2-ynedioic acid

• ChemBase ID: 109279
• Molecular Formular: C4H2O4
• Molecular Mass: 114.05628
• Monoisotopic Mass: 113.99530854
• SMILES: OC(=O)C#CC(=O)O
• Canonical SMILES: OC(=O)C#CC(=O)O
• InChI: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
• InChIKey: YTIVTFGABIZHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-ynedioic acid
• IUPAC Traditional name: acetylenedicarboxylic acid
• Synonyms: Acetylenedicarboxylic acid; 2-Butynedioic acid; ACETYLENEDICARBOXYLIC ACID; but-2-ynedioic acid; Butynedioic acid; 乙炔二羧酸; 丁炔二酸; 乙炔二羧酸

Database IDs

• CAS Number: 142-45-0
• EC Number: 205-536-0
• MDL Number: MFCD00004362
• Beilstein Number: 878357
• PubChem SID: 162095004; 24890553
• PubChem CID: 371
• CHEBI ID: 30781
• Chemspider ID: 362
• KEGG ID: C03248
• Wikipedia Title: Acetylenedicarboxylic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.130646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.2494073
• LogD (pH = 7.4): -6.8348203
• Log P: 0.21009243
• Molar Refractivity: 23.002 cm^3
• Polarizability: 8.347862 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 175–176 °C (dec.); 180–187 °C (dec.); 180-187 °C (dec.)(lit.); ca 182°C dec.
• Flash Point: 131°C(267°F)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 23/24/25-34; 25-36/37/38; R25 R36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-45; S26 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H314-H318; H301-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥94.0% (T); 95%; 97%
• Grade: purum
• Linear Formula: HOOCC≡CCOOH

DETAILS

MP Biomedicals - 05210441

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A15207

Packaging
5, 25 g in glass bottle