cyclopropane-1,1-dicarboxylic acid

• ChemBase ID: 18793
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: C1CC1(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)C(=O)O
• InChI: InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
• InChIKey: FDKLLWKMYAMLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropane-1,1-dicarboxylic acid
• IUPAC Traditional name: cyclopropane-1,1-dicarboxylic acid
• Synonyms: Cyclopropane-1,1-dicarboxylic acid; 1,1-Dicarboxycyclopropane; Cyclopropane-1,1-dicarboxylic acid 97%; 1,1-Cyclopropanedicarboxylic acid; cyclopropane-1,1-dicarboxylic acid; 1,1-Cyclopropanedicarboxylic acid; 1,1-环丙烷二羧酸

Database IDs

• CAS Number: 598-10-7
• EC Number: 209-917-2
• MDL Number: MFCD00013727
• Beilstein Number: 1864823
• PubChem SID: 24861158; 160982100; 24858017
• PubChem CID: 69017

CALCULATED PROPERTIES

• Acid pKa: 2.4516456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7423525
• LogD (pH = 7.4): -4.632716
• Log P: 0.3041574
• Molar Refractivity: 26.2611 cm^3
• Polarizability: 10.48996 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-135°C; 134 - 136°C; 134-136 °C(lit.); 134-136°C; 135-136°C; 135-140 °C
• Hydrophobicity(logP): -0.458

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥98.0% (GC); 95%; 96%; 97%
• Grade: purum
• Linear Formula: C3H4(CO2H)2

DETAILS

Sigma Aldrich - 343412

Packaging
5 g in glass bottle
Application
Used to prepare spiro-cyclopropyl metallocycles.1