tert-butyl 4-cyanobenzoate

• ChemBase ID: 239309
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(OC(C)(C)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,1-3H3
• InChIKey: PBGZJUKYAHDTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyanobenzoate
• IUPAC Traditional name: tert-butyl 4-cyanobenzoate
• Synonyms: tert-butyl 4-cyanobenzoate

Database IDs

• MDL Number: MFCD11041298
• PubChem SID: 164295219
• PubChem CID: 271408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8867786
• LogD (pH = 7.4): 2.8867786
• Log P: 2.8867786
• Molar Refractivity: 57.6105 cm^3
• Polarizability: 22.099953 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%