3-(2-bromoethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 254964
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: c1(=O)n(c2c(o1)cccc2)CCBr
• Canonical SMILES: BrCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H8BrNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,5-6H2
• InChIKey: ZXIXDDXYXCANPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-bromoethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-bromoethyl)-1,3-benzoxazol-2(3H)-one

Database IDs

• MDL Number: MFCD06270899
• PubChem SID: 164310874
• PubChem CID: 4490785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.045678
• LogD (pH = 7.4): 2.045678
• Log P: 2.045678
• Molar Refractivity: 51.7069 cm^3
• Polarizability: 19.811241 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%