tert-butyl N-(2-methylphenyl)carbamate

• ChemBase ID: 163247
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1ccc(c(c1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1C
• InChI: InChI=1S/C12H17NO2/c1-9-7-5-6-8-10(9)13-11(14)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)
• InChIKey: UMDAFUNCFQYMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methylphenyl)carbamate
• Synonyms: (2-Methylphenyl)carbamic Acid 1,1-Dimethylethyl Ester; N-(tert-Butoxycarbonyl)-2-methylaniline

Database IDs

• CAS Number: 74965-31-4
• PubChem SID: 162257382
• PubChem CID: 9815662

CALCULATED PROPERTIES

• Acid pKa: 13.1036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3976283
• LogD (pH = 7.4): 3.3976276
• Log P: 3.3976283
• Molar Refractivity: 61.3914 cm^3
• Polarizability: 23.18518 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: Solid