tert-butyl N-(3-bromophenyl)carbamate

• ChemBase ID: 144652
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: CC(C)(C)OC(=O)Nc1cccc(c1)Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)Br
• InChI: InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: VDFBCTSISJDKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromophenyl)carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-3-bromoaniline; N-(叔丁氧基羰基)-3-溴苯胺

Database IDs

• CAS Number: 25216-74-4
• MDL Number: MFCD01006618
• PubChem SID: 162238864; 24877612
• PubChem CID: 2757254

CALCULATED PROPERTIES

• Acid pKa: 12.912504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6529596
• LogD (pH = 7.4): 3.6529584
• Log P: 3.6529596
• Molar Refractivity: 63.973 cm^3
• Polarizability: 24.23949 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(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%
• Empirical Formula (Hill Notation): C11H14BrNO2

DETAILS

Sigma Aldrich - 528706

Packaging
1 g in glass bottle