tert-butyl N-[(2-bromophenyl)methyl]carbamate

• ChemBase ID: 101792
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: C(=O)(NCc1c(Br)cccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1Br
• InChI: InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: DFNZFCPEUDSNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-bromophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-bromophenyl)methyl]carbamate
• Synonyms: tert-butyl 2-bromobenzylcarbamate; N-(tert-Butoxycarbonyl)-2-bromobenzylamine; N-Boc-2-bromobenzylamine; N-(叔丁氧羰基)-2-溴苄胺; N-Boc-2-溴苄胺

Database IDs

• CAS Number: 162356-90-3
• MDL Number: MFCD05664385
• PubChem SID: 24882598; 162087632
• PubChem CID: 7018300

CALCULATED PROPERTIES

• Acid pKa: 13.662655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3598642
• LogD (pH = 7.4): 3.359864
• Log P: 3.3598642
• Molar Refractivity: 67.0272 cm^3
• Polarizability: 26.068628 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-37/39-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: BrC6H4CH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 634069

Packaging
1 g in glass bottle