2-cyclopropylacetic acid

• ChemBase ID: 9946
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1CC1CC(=O)O
• Canonical SMILES: OC(=O)CC1CC1
• InChI: InChI=1S/C5H8O2/c6-5(7)3-4-1-2-4/h4H,1-3H2,(H,6,7)
• InChIKey: KVVDRQDTODKIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylacetic acid
• IUPAC Traditional name: cyclopropylacetic acid
• Synonyms: Cyclopropylacetic acid; (Carboxymethyl)cyclopropane; Cyclopropylacetic acid; 2-Cyclopropylacetic acid; 环丙基乙酸

Database IDs

• CAS Number: 5239-82-7
• MDL Number: MFCD00041544
• Beilstein Number: 2323311
• PubChem SID: 160973253
• PubChem CID: 138440

CALCULATED PROPERTIES

• Acid pKa: 4.638932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17111251
• LogD (pH = 7.4): -1.9484148
• Log P: 0.745052
• Molar Refractivity: 24.618 cm^3
• Polarizability: 9.765654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-191°C; 189-191°C; 88°C/5mm
• Flash Point: 93°C; 93°C(199°F)
• Density: 1.076
• Refractive Index: 1.4350
• Hydrophobicity(logP): 0.779

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Stench
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 96+%; 97%; 98%