ethyl 2-cyanobenzoate

• ChemBase ID: 141735
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: CCOC(=O)c1ccccc1C#N
• Canonical SMILES: CCOC(=O)c1ccccc1C#N
• InChI: InChI=1S/C10H9NO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2H2,1H3
• InChIKey: RQQAJOJDAZNFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyanobenzoate
• IUPAC Traditional name: ethyl 2-cyanobenzoate
• Synonyms: Ethyl 2-cyanobenzoate; ethyl 2-cyanobenzoate; 2-氰基苯酸乙酯

Database IDs

• CAS Number: 6525-45-7
• MDL Number: MFCD03423595
• PubChem SID: 24879708; 162235969
• PubChem CID: 243890

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: 18.423462 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C; 63-67 °C(lit.)
• Hydrophobicity(logP): 2.073

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: NCC6H4CO2C2H5

DETAILS

Sigma Aldrich - 557943

Packaging
5 g in glass bottle