2-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 149966
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC1CC1C(=O)O
• Canonical SMILES: CC1CC1C(=O)O
• InChI: InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)
• InChIKey: AYEGPMGNMOIHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-methylcyclopropane-1-carboxylic acid
• Synonyms: 2-Methylcyclopropanecarboxylic acid; 2-Methylcyclopropanecarboxylic acid, cis + trans; 2-methylcyclopropane-1-carboxylic acid; 2-甲基环丙烷羧酸; 2-甲基环丙烷羧酸,顺式 + 反式

Database IDs

• CAS Number: 29555-02-0
• EC Number: 249-693-3
• MDL Number: MFCD00001293
• Beilstein Number: 2323873
• PubChem SID: 162244128; 24852591
• PubChem CID: 99873

CALCULATED PROPERTIES

• Acid pKa: 4.5903187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11559581
• LogD (pH = 7.4): -1.891104
• Log P: 0.8434696
• Molar Refractivity: 24.5915 cm^3
• Polarizability: 9.765654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Boiling Point: 190-191 °C/745 mmHg(lit.); 200-203°C
• Flash Point: 188.6 °F; 87 °C; 88°C(190°F)
• Density: 1.027; 1.027 g/mL at 25 °C(lit.)
• Refractive Index: 1.439; n20/D 1.439(lit.)
• Hydrophobicity(logP): 0.679

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C3H4CO2H

DETAILS

Sigma Aldrich - 209759

Packaging
1, 10 g in glass bottle