cyclopropanecarboxylic acid

• ChemBase ID: 67974
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C1(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1
• InChI: InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
• InChIKey: YMGUBTXCNDTFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropanecarboxylic acid
• IUPAC Traditional name: cyclopropanecarboxylic acid; carboxycyclopropane
• Synonyms: Cyclopropanecarboxylic acid; Cyclopropanecarboxylic acid; Carboxycyclopropane; CPC-acid; Cyclopropanecarboxylic acid 98%; 环丙酸; 环丙甲酸; 环丙烷甲酸

Database IDs

• CAS Number: 1759-53-1
• EC Number: 217-162-5
• MDL Number: MFCD00001287
• Beilstein Number: 969839
• PubChem SID: 24892369; 162033706
• PubChem CID: 15655

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.416416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5600057
• LogD (pH = 7.4): -2.3188426
• Log P: 0.5564505
• Molar Refractivity: 20.0429 cm^3
• Polarizability: 7.9472694 Å^3

PROPERTIES

Physical Property

• Melting Point: 14-17 °C(lit.); 14-19°C; 5°C
• Boiling Point: 182-184 °C(lit.); 182-184°C/760mm; 182-184°C
• Flash Point: 161.6 °F; 71°C(159°F); 72 °C; 72°C
• Density: 1.081; 1.081 g/mL at 25 °C(lit.); 1.086
• Refractive Index: 1.4380; 1.4390; n20/D 1.438; n20/D 1.438(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Stench/Keep Cold; IRRITANT
• RTECS: GZ1100000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H227; H314
• GHS Precautionary statements: P210-P301+P310-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: C3H5CO2H

DETAILS

MP Biomedicals - 05213065

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C116602

Packaging
1 kg in glass bottle
25, 100 g in glass bottle