tert-butyl N-{[3-(bromomethyl)phenyl]methyl}carbamate

• ChemBase ID: 289790
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: O=C(OC(C)(C)C)NCc1cccc(CBr)c1
• Canonical SMILES: BrCc1cccc(c1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16)
• InChIKey: ZAWVAHJDHPLCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-(bromomethyl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[3-(bromomethyl)phenyl]methyl}carbamate
• Synonyms: tert-Butyl 3-(bromomethyl)benzylcarbamate

Database IDs

• CAS Number: 220364-34-1
• MDL Number: MFCD20257493
• PubChem SID: 180675321
• PubChem CID: 21874548

CALCULATED PROPERTIES

• Acid pKa: 13.977066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.363849
• LogD (pH = 7.4): 3.363849
• Log P: 3.363849
• Molar Refractivity: 72.2548 cm^3
• Polarizability: 27.794737 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%