tert-butyl N-(4-chlorophenyl)carbamate

• ChemBase ID: 146187
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: CC(C)(C)OC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)OC(C)(C)C
• InChI: InChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: VFEHOBXXLPHSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-chlorophenyl)carbamate
• Synonyms: 4-Chloro-(N-Boc)aniline; tert-Butyl (4-chlorophenyl)carbamate; 4-氯-(N-Boc)苯胺

Database IDs

• CAS Number: 18437-66-6
• MDL Number: MFCD00816772
• PubChem SID: 24879381; 162240386
• PubChem CID: 546372

CALCULATED PROPERTIES

• Acid pKa: 13.009642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4882517
• LogD (pH = 7.4): 3.4882507
• Log P: 3.4882517
• Molar Refractivity: 61.155 cm^3
• Polarizability: 23.30324 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H4NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 554162

Packaging
25 g in glass bottle