2-methoxyethyl 2-cyanoacetate

• ChemBase ID: 140414
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: COCCOC(=O)CC#N
• Canonical SMILES: COCCOC(=O)CC#N
• InChI: InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3
• InChIKey: SGLKIEOMYXTGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-cyanoacetate
• IUPAC Traditional name: 2-methoxyethyl 2-cyanoacetate
• Synonyms: 2-Methoxyethyl cyanoacetate; Cyanoacetic acid 2-methoxyethyl ester; 氰基乙酸-2-甲氧乙基酯; 2-甲烷氧基乙基 氰基乙酯

Database IDs

• CAS Number: 10258-54-5
• EC Number: 233-597-3
• MDL Number: MFCD00071550
• Beilstein Number: 1766090
• PubChem SID: 24865748; 162234658
• PubChem CID: 25106

CALCULATED PROPERTIES

• Acid pKa: 8.980899
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1743932
• LogD (pH = 7.4): -0.18549135
• Log P: -0.17424986
• Molar Refractivity: 33.7797 cm^3
• Polarizability: 13.1888895 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: APHA: <50
• Boiling Point: 119-120°C/5mm; 257 °C/1000 hPa; 98-100 °C/1 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.1230-1.1280 g/mL at 20 °C; 1.127 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.4350; n20/D 1.434(lit.)

Safety Information

• RTECS: AG4350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: Lonza quality
• Impurities: ≤100 mg/kg acid (as cyanoacetic acid)
• Linear Formula: NCCH2CO2CH2CH2OCH3

DETAILS

Sigma Aldrich - 411477

Packaging
25 mL in glass bottle

Sigma Aldrich - 691070

Packaging
1 kg in glass bottle