tert-butyl N-(4-chloro-2-cyanophenyl)carbamate

• ChemBase ID: 811878
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14/h4-6H,1-3H3,(H,15,16)
• InChIKey: XVKSBKBBOOHERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chloro-2-cyanophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chloro-2-cyanophenyl)carbamate
• Synonyms: (4-CHLORO-2-CYANO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885964-73-8

CALCULATED PROPERTIES

• Acid pKa: 12.22559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3443477
• LogD (pH = 7.4): 3.3443418
• Log P: 3.3443477
• Molar Refractivity: 66.8766 cm^3
• Polarizability: 25.157925 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%