methyl 3-bromo-4-carbamoylbenzoate

• ChemBase ID: 292480
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: COC(=O)c1cc(Br)c(cc1)C(=O)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)Br)C(=O)N
• InChI: InChI=1S/C9H8BrNO3/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H2,11,12)
• InChIKey: CBSQOUFIFNVGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4-carbamoylbenzoate
• IUPAC Traditional name: methyl 3-bromo-4-carbamoylbenzoate
• Synonyms: Methyl 3-bromo-4-carbamoylbenzoate

Database IDs

• CAS Number: 1149388-50-0
• PubChem SID: 180678011
• PubChem CID: 67403808

CALCULATED PROPERTIES

• Log P: 1.5961157
• Molar Refractivity: 54.7845 cm^3
• Polarizability: 20.59094 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.474001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5961156
• LogD (pH = 7.4): 1.5961189

PROPERTIES

Product Information

• Purity: 95+%