tert-butyl N-(4-bromophenyl)carbamate

• ChemBase ID: 74841
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: N(c1ccc(cc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: VLGPDTPSKUUHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromophenyl)carbamate
• Synonyms: tert-Butyl (4-Bromophenyl)carbamate; 4-Bromoaniline, N-BOC protected; N-(tert-Butoxycarbonyl)-4-bromoaniline; tert-Butyl (4-bromophenyl)carbamate; N-(叔丁氧基羰基)-4-溴苯胺

Database IDs

• CAS Number: 131818-17-2
• MDL Number: MFCD01006612
• PubChem SID: 162039759; 24874612
• PubChem CID: 2773608

CALCULATED PROPERTIES

• Acid pKa: 13.000176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6529596
• LogD (pH = 7.4): 3.6529586
• Log P: 3.6529596
• Molar Refractivity: 63.973 cm^3
• Polarizability: 24.239222 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106 °C(lit.); 103-106°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H4NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 527246

Packaging
10 g in glass bottle