7-bromo-2-ethyl-5-methoxy-1,3-benzoxazole

• ChemBase ID: 44541
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: n1c2c(oc1CC)c(cc(c2)OC)Br
• Canonical SMILES: CCc1oc2c(n1)cc(cc2Br)OC
• InChI: InChI=1S/C10H10BrNO2/c1-3-9-12-8-5-6(13-2)4-7(11)10(8)14-9/h4-5H,3H2,1-2H3
• InChIKey: ZCGMDHWKJNIGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-ethyl-5-methoxy-1,3-benzoxazole
• IUPAC Traditional name: 7-bromo-2-ethyl-5-methoxy-1,3-benzoxazole
• Synonyms: 7-Bromo-2-ethyl-1,3-benzoxazol-5-yl methyl ether

Database IDs

• MDL Number: MFCD11553073
• PubChem SID: 162049304
• PubChem CID: 36995528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.75453
• LogD (pH = 7.4): 2.754547
• Log P: 2.7545474
• Molar Refractivity: 55.8767 cm^3
• Polarizability: 22.738348 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%