(1R,2S)-cyclobutane-1,2-dicarboxylic acid

• ChemBase ID: 152015
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C1C[C@@H]([C@@H]1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H]1C(=O)O
• InChI: InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+
• InChIKey: SUSAGCZZQKACKE-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclobutane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2S)-cyclobutane-1,2-dicarboxylic acid
• Synonyms: cis-Cyclobutane-1,2-dicarboxylic acid; 顺式-环丁烷-1,2-二羧酸

Database IDs

• CAS Number: 1461-94-5
• MDL Number: MFCD00019263
• Beilstein Number: 2047669
• PubChem SID: 24857250; 162246161
• PubChem CID: 6544483

CALCULATED PROPERTIES

• Acid pKa: 3.6182122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8614705
• LogD (pH = 7.4): -4.8100915
• Log P: 0.22376369
• Molar Refractivity: 30.8838 cm^3
• Polarizability: 12.281904 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-139 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C6H8O4

DETAILS

Sigma Aldrich - 28682

Packaging
1, 5 g in glass bottle