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

• ChemBase ID: 802732
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14ClNO3/c1-12(2,3)17-11(16)14-10-5-4-9(13)6-8(10)7-15/h4-7H,1-3H3,(H,14,16)
• InChIKey: JWVMHZGCQHJZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 260559-52-2

CALCULATED PROPERTIES

• Acid pKa: 12.349626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.200754
• LogD (pH = 7.4): 3.2007494
• Log P: 3.200754
• Molar Refractivity: 67.739 cm^3
• Polarizability: 25.234688 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%