benzyl 2-cyanoacetate

• ChemBase ID: 78569
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O(Cc1ccccc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H9NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2
• InChIKey: RCUIWQWWDLZNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-cyanoacetate
• IUPAC Traditional name: benzyl 2-cyanoacetate
• Synonyms: Cyanoacetic acid benzyl ester; Cyanoacetic acid benzyl ester, [(Benzyloxy)carbonyl]acetonitrile; Benzyl cyanoacetate 97%; Benzyl cyanoacetate; 氰基乙酸苄酯

Database IDs

• CAS Number: 14447-18-8
• MDL Number: MFCD00051719
• Beilstein Number: 2096578
• PubChem SID: 24884662; 162043332
• PubChem CID: 560818

CALCULATED PROPERTIES

• Acid pKa: 8.980697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5970553
• LogD (pH = 7.4): 1.5859522
• Log P: 1.5971987
• Molar Refractivity: 47.3488 cm^3
• Polarizability: 18.300747 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30°C
• Boiling Point: 115-125 °C/0.3 mmHg; 115-125°C/0.3mm; 140°C/0.8mm
• Flash Point: >100°C(212°F); >110 °C; >110°C; >230 °F
• Density: 1.144; 1.144 g/mL at 25 °C
• Refractive Index: 1.5195; n20/D 1.520

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - 663824

Packaging
5, 25 g in glass bottle