prop-2-enoic acid

• ChemBase ID: 2308
• Molecular Formular: C3H4O2
• Molecular Mass: 72.06266
• Monoisotopic Mass: 72.02112937
• SMILES: OC(=O)C=C
• Canonical SMILES: OC(=O)C=C
• InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
• InChIKey: NIXOWILDQLNWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-enoic acid
• IUPAC Traditional name: acrylic acid
• Synonyms: Acrylic acid, low water content; Acrylic acid; acroleic acid; ethylenecarboxylic acid; propene acid; propenoic acid; vinylformic acid; Acrylic Acid; 2-Propenoic Acid; NSC 4765; Acrylic Acid (stabilized with MEHQ); 丙烯酸, 低含水量; 丙烯酸

Database IDs

• CAS Number: 79-10-7
• EC Number: 201-177-9; 273-079-4
• MDL Number: MFCD00004367
• Beilstein Number: 635743
• Merck Index: 14130
• PubChem SID: 46508370; 24848810; 160965760; 24845189
• PubChem CID: 6581
• CHEBI ID: 18308
• CHEMBL: 1213529
• Chemspider ID: 6333
• DrugBank ID: DB02579
• KEGG ID: D03397
• Unique Ingredient Identifier: J94PBK7X8S
• Wikipedia Title: Acrylic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7158084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31655344
• LogD (pH = 7.4): -2.0941725
• Log P: 0.5329473
• Molar Refractivity: 17.2914 cm^3
• Polarizability: 6.5794563 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: 0.23
• Solubility (Water): 1.23e+02 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL [RIDDICK,JA et al. (1986)]; Miscible in water; Miscible with water, alcohols, ether
• Apperance: clear, colorless liquid; Liquid
• Melting Point: 13 °C(lit.); 13-14°C; 14°C; ca 13°C
• Boiling Point: 138-139°C; 139 °C(lit.); 141°C
• Flash Point: 114.8 °F; 46 °C; 54°C(130°F); 68°C (154.4°F)
• Auto Ignition Point: 744 °F
• Density: 1.046 g/ml; 1.050 g/mL at 20 °C; 1.051; 1.051 g/mL; 1.051 g/mL at 25 °C(lit.)
• Refractive Index: 1.4202; n20/D 1.421
• Vapor Pressure: 4 mmHg ( 20 °C)
• Vapor Density: 2.5 (vs air)
• Hydrophobicity(logP): 0.35 [HANSCH,C ET AL. (1995)]
• pKa: 4.35
• Viscosity: 1.3 cP at 20°C (68°F)

Safety Information

• RTECS: AS4375000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 2218; UN2218
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-35-50; R:10-21/22-35-50; R10 R20/21/22 R35 R50
• Safety Statements: 26-36/37/39-45-61; S:26-45-61-36/37/39; S26 S36/37/39 S45 S61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• Main Hazard: Corrosive (C),; Dangerous for the; environment (N)
• Explode Limits: 13.7 %
• GHS Hazard statements: H226-H302 + H312 + H332-H314-H335-H400; H314-H226-H400-H302-H312-H332
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P273-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 2218 8/PG 2

Product Information

• Purity: ≥97.0%; ≥99.0% (GC); 99%; 99%, stab. with ca 200ppm 4-methoxyphenol; 99.5%, stab. with ca 200ppm 4-methoxyphenol
• Grade: anhydrous; purum; SAJ first grade
• Impurities: ≤0.2% water
• Contains: ~0.02% hydroquinone monomethyl ether as stabilizer; 180-200 ppm MEHQ as inhibitor; 190-210 ppm MEHQ as stabilizer
• Linear Formula: CH2=CHCOOH

DETAILS

DrugBank - DB02579

Drug information: experimental

Sigma Aldrich - 147230

Frequently Asked Questions
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Packaging
18, 204 kg in comp drum
5, 100, 500 g in glass bottle
3 kg in glass bottle

Toronto Research Chemicals - A191350

An antibacterial agent.

REFERENCES

• Kind, T., et al.: Anal. Biochem., 363, 185 (2007)
• Spratlin, J., et al.: Clin. Cancer Res., 15, 431 (2007)