ethyl 4-cyanobenzoate

• ChemBase ID: 10720
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(ccc(c1)C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
• InChIKey: JLSSWDFCYXSLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyanobenzoate
• IUPAC Traditional name: ethyl 4-cyanobenzoate
• Synonyms: Ethyl 4-cyanobenzoate; Ethyl 4-cyanobenzoate; 4-氰基苯甲酸乙酯

Database IDs

• CAS Number: 7153-22-2
• EC Number: 230-500-6
• MDL Number: MFCD00001824
• PubChem SID: 160974027; 24894437
• PubChem CID: 81589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.189627
• LogD (pH = 7.4): 2.189627
• Log P: 2.189627
• Molar Refractivity: 48.5535 cm^3
• Polarizability: 18.420807 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.); 53°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: NCC6H4CO2C2H5

DETAILS

MP Biomedicals - 05201269

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E18603

Packaging
10 g in glass bottle