3-cyclopropylprop-2-ynoic acid

• ChemBase ID: 144265
• Molecular Formular: C6H6O2
• Molecular Mass: 110.11064
• Monoisotopic Mass: 110.03677943
• SMILES: C1CC1C#CC(=O)O
• Canonical SMILES: OC(=O)C#CC1CC1
• InChI: InChI=1S/C6H6O2/c7-6(8)4-3-5-1-2-5/h5H,1-2H2,(H,7,8)
• InChIKey: IJODLTUIUAZITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylprop-2-ynoic acid
• IUPAC Traditional name: 3-cyclopropylprop-2-ynoic acid
• Synonyms: Cyclopropanepropiolic acid; 3-Cyclopropyl-2-propynoic acid; 3-cyclopropylprop-2-ynoic acid

Database IDs

• CAS Number: 7358-93-2
• MDL Number: MFCD03035228
• PubChem SID: 162238480
• PubChem CID: 639962

CALCULATED PROPERTIES

• Acid pKa: 2.7650747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3848196
• LogD (pH = 7.4): -2.2104197
• Log P: 1.2862617
• Molar Refractivity: 28.6322 cm^3
• Polarizability: 10.51198 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H6O2

DETAILS

Sigma Aldrich - 737011

Packaging
250 mg in glass bottle