2-cyanoacetic acid

• ChemBase ID: 103142
• Molecular Formular: C3H3NO2
• Molecular Mass: 85.06142
• Monoisotopic Mass: 85.01637834
• SMILES: OC(=O)CC#N
• Canonical SMILES: OC(=O)CC#N
• InChI: InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
• InChIKey: MLIREBYILWEBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanoacetic acid
• IUPAC Traditional name: cyanoacetic acid
• Synonyms: 2-cyanoacetic acid; CYANOACETIC ACID; CYANOCETIC ACID; Cyanoacetic acid; 氰基乙酸; 氰乙酸

Database IDs

• CAS Number: 372-09-8
• EC Number: 206-743-9
• MDL Number: MFCD00002677
• Beilstein Number: 506325
• Merck Index: 142689
• PubChem SID: 24854397; 162103115; 24893110
• PubChem CID: 9740

CALCULATED PROPERTIES

• Acid pKa: 2.0615218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.453891
• LogD (pH = 7.4): -3.7959578
• Log P: -0.2731684
• Molar Refractivity: 17.9671 cm^3
• Polarizability: 6.776905 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-69°C; 64-70 °C(lit.); 67-69°C
• Boiling Point: 108 °C/0.15 mmHg(lit.); 108°C @15mm; 108°C/15mm
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Vapor Pressure: 0.1 mmHg ( 100 °C)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic
• RTECS: AG3675000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1759; 3261; UN3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 22-31-34; 22-34-52/53; R:22-34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61; S:25-26-27/28-36/37/39-64; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302-H402-H412
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Contact with water liberates toxic gas.

Product Information

• Purity: ≥98.0% (T); ≥99%; ≥99.0% (T); 99%
• Grade: puriss.; purum
• Ignition Residue: ~0.5%; ≤0.05%
• Linear Formula: NCCH2COOH

DETAILS

MP Biomedicals - 02150736

White crystals
Purity: 99%

MP Biomedicals - 05204897

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 239976

Packaging
50 g in glass bottle

Sigma Aldrich - C88505

Packaging
1 kg in glass bottle
25, 500 g in glass bottle