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

• ChemBase ID: 152070
• 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-/m1/s1
• InChIKey: SUSAGCZZQKACKE-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1124-13-6
• EC Number: 214-392-8
• MDL Number: MFCD00068260
• Beilstein Number: 3198993
• PubChem SID: 162246215; 24857251
• PubChem CID: 10888028

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

Safety Information

• RTECS: GU1680000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥97.0% (T)
• Empirical Formula (Hill Notation): C6H8O4

DETAILS

Sigma Aldrich - 28684

Packaging
1 g in poly tube
5 g in poly bottle