methyl N-(2-bromo-4-methylphenyl)carbamate

• ChemBase ID: 268988
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(Nc1c(cc(cc1)C)Br)OC
• Canonical SMILES: COC(=O)Nc1ccc(cc1Br)C
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-4-8(7(10)5-6)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: DIMRCPQVSZQRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-bromo-4-methylphenyl)carbamate
• IUPAC Traditional name: methyl N-(2-bromo-4-methylphenyl)carbamate
• Synonyms: methyl N-(2-bromo-4-methylphenyl)carbamate

Database IDs

• MDL Number: MFCD03363975
• PubChem SID: 164324898
• PubChem CID: 896685

CALCULATED PROPERTIES

• Acid pKa: 12.613574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1124213
• LogD (pH = 7.4): 3.112419
• Log P: 3.1124213
• Molar Refractivity: 55.2086 cm^3
• Polarizability: 20.548082 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%