tert-butyl N-(2-bromophenyl)carbamate

• ChemBase ID: 139939
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1Br
• InChI: InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h4-7H,1-3H3,(H,13,14)
• InChIKey: UQBGKDLSIIHUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromophenyl)carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-2-bromoaniline; N-(叔丁氧基羰基)-2-溴苯胺

Database IDs

• CAS Number: 78839-75-5
• MDL Number: MFCD01006614
• PubChem SID: 162234185; 24877811
• PubChem CID: 3571360

CALCULATED PROPERTIES

• Acid pKa: 12.454101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6529596
• LogD (pH = 7.4): 3.652956
• Log P: 3.6529596
• Molar Refractivity: 63.973 cm^3
• Polarizability: 24.24411 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/0.3 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.342 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• 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: 97%
• Linear Formula: BrC6H4HNCO2C(CH3)3

DETAILS

Sigma Aldrich - 531316

Packaging
10 g in glass bottle