(2Z)-but-2-enedioic acid

• ChemBase ID: 128187
• Molecular Formular: C4H4O4
• Molecular Mass: 116.07216
• Monoisotopic Mass: 116.01095861
• SMILES: O=C(O)/C=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
• InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid
• IUPAC Traditional name: maleic acid
• Synonyms: L-Maleic Acid; (Z)-butenedioic acid; cis-butenedioic acid; malenic acid; maleinic acid; toxilic acid; Maleic acid; Maleic acid; cis-2-Butenedioic acid; 失水苹果酸; 顺丁烯二酸; 马来酸

Database IDs

• CAS Number: 110-16-7; 97-67-6
• EC Number: 203-742-5
• MDL Number: MFCD00063177
• Beilstein Number: 605762
• Merck Index: 145703
• PubChem SID: 24896549; 162222498
• PubChem CID: 444266
• CHEBI ID: 18300
• CHEMBL: 539648
• Chemspider ID: 392248
• KEGG ID: C01384
• Unique Ingredient Identifier: 91XW058U2C
• Wikipedia Title: Maleic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.0457325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.603229
• LogD (pH = 7.4): -5.0078087
• 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: 788 g/L in water
• Apperance: White solid
• Melting Point: 132-136°C; 135°C (''decomposes''); 137-140 °C(lit.)
• Flash Point: 127 °C; 127°C(260°F); 260.6 °F
• Density: 1.59; 1.59 g/cm3; 1.59 g/mL at 25 °C(lit.)
• pKa: (1) 1.97, (2) 6.24; pk_a1 = 1.9; pk_a2 = 6.07

Safety Information

• RTECS: OM9625000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38-43; R22 R36/37/38
• Safety Statements: 24-26-28-37-46; S2 S26 S28 S37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  0

  3

  0
• GHS Hazard statements: H302 + H312-H315-H317-H318-H319-H335; H302-H315-H319-H317-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥99.0% (HPLC); 98+%
• Grade: ReagentPlus®
• Ignition Residue: ≤0.1%
• Impurities: ≤2.0% water

DETAILS

Sigma Aldrich - M0375

包装
1 kg in poly bottle
100, 500 g in poly bottle
25 kg in poly drum
Quality
重提纯
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC