tert-butyl N-[(5-chloro-2-hydroxyphenyl)methyl]carbamate

• ChemBase ID: 806526
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cc(Cl)ccc1O
• InChI: InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-7-8-6-9(13)4-5-10(8)15/h4-6,15H,7H2,1-3H3,(H,14,16)
• InChIKey: IEXNKDQSZTYMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-chloro-2-hydroxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-chloro-2-hydroxyphenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 5-CHLORO-2-HYDROXYBENZYLCARBAMATE

Database IDs

• CAS Number: 195517-88-5

CALCULATED PROPERTIES

• Acid pKa: 8.662118
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.891294
• LogD (pH = 7.4): 2.8686178
• Log P: 2.891591
• Molar Refractivity: 66.1901 cm^3
• Polarizability: 25.782494 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%