methyl 4-(2-cyanoacetyl)benzoate

• ChemBase ID: 112516
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COC(=O)c1ccc(cc1)C(=O)CC#N
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)CC#N
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
• InChIKey: CTZGTFNYYYZXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-cyanoacetyl)benzoate
• IUPAC Traditional name: methyl 4-(2-cyanoacetyl)benzoate
• Synonyms: METHYL-p-(CYANO-ACETYL)BENZOATE; Methyl 4-(cyanoacetyl)benzoate; Methyl 4-(cyanoacetyl)benzoate; 4-(氰基乙酰)苯甲酸甲酯

Database IDs

• CAS Number: 69316-08-1
• MDL Number: MFCD00015378
• PubChem SID: 162097464; 24865197
• PubChem CID: 736021

CALCULATED PROPERTIES

• Acid pKa: 12.701085
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4845476
• LogD (pH = 7.4): 1.4845455
• Log P: 1.4845476
• Molar Refractivity: 53.8095 cm^3
• Polarizability: 20.196875 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173 °C(lit.); 173°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: NCCH2COC6H4CO2CH3

DETAILS

MP Biomedicals - 05224494

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 403512

Packaging
1, 5 g in glass bottle