but-2-enedioic acid sodium

• ChemBase ID: 155187
• Molecular Formular: C4H4NaO4
• Molecular Mass: 139.06193
• Monoisotopic Mass: 139.00072789
• SMILES: C(=C\C(=O)O)/C(=O)O.[Na]
• Canonical SMILES: OC(=O)/C=C/C(=O)O.[Na]
• InChI: InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8)
• InChIKey: RYDFXSRVZBYYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid sodium
• IUPAC Traditional name: butenedioic acid sodium
• Synonyms: Toxilic acid; cis-Butenedioic acid; Maleic acid sodium salt; 顺丁烯二酸; 马来酸 钠盐

Database IDs

• CAS Number: 3105-55-3
• EC Number: 221-461-6
• MDL Number: MFCD00070246
• PubChem SID: 162249325; 24897040; 24896732
• PubChem CID: 16219352

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 24.607 cm^3
• Polarizability: 9.126 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥99%
• Impurities: <0.0005% Phosphorus (P); <0.1% Insoluble matter
• Cation Traces: Al: <0.0005%; Ca: <0.0005%; Cu: <0.0005%; Fe: <0.0005%; K: <0.005%; Mg: <0.0005%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• Antion Traces: chloride (Cl-): <0.05%; sulfate (SO42-): <0.05%
• Product Line: BioXtra
• Linear Formula: C4H3O4Na