2-bromoethyl N-phenylcarbamate

• ChemBase ID: 247808
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(Nc1ccccc1)OCCBr
• Canonical SMILES: BrCCOC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H10BrNO2/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: QVXXUDSODOZFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl N-phenylcarbamate
• IUPAC Traditional name: 2-bromoethyl N-phenylcarbamate
• Synonyms: 2-bromoethyl N-phenylcarbamate

Database IDs

• MDL Number: MFCD00027928
• PubChem SID: 164303718
• PubChem CID: 312000

CALCULATED PROPERTIES

• Acid pKa: 13.04304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6802325
• LogD (pH = 7.4): 2.6802316
• Log P: 2.6802325
• Molar Refractivity: 54.8714 cm^3
• Polarizability: 20.52467 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.343

Product Information

• Purity: 95%