7-bromo-2-(chloromethyl)-5-methoxy-1,3-benzoxazole

• ChemBase ID: 44410
• Molecular Formular: C9H7BrClNO2
• Molecular Mass: 276.51438
• Monoisotopic Mass: 274.93486815
• SMILES: n1c2c(oc1CCl)c(cc(c2)OC)Br
• Canonical SMILES: COc1cc(Br)c2c(c1)nc(o2)CCl
• InChI: InChI=1S/C9H7BrClNO2/c1-13-5-2-6(10)9-7(3-5)12-8(4-11)14-9/h2-3H,4H2,1H3
• InChIKey: WQIXPFVBCREGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(chloromethyl)-5-methoxy-1,3-benzoxazole
• IUPAC Traditional name: 7-bromo-2-(chloromethyl)-5-methoxy-1,3-benzoxazole
• Synonyms: 7-Bromo-2-(chloromethyl)-5-methoxy-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11553060
• PubChem SID: 162049173
• PubChem CID: 30772186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5913546
• LogD (pH = 7.4): 2.5913553
• Log P: 2.5913553
• Molar Refractivity: 56.003 cm^3
• Polarizability: 22.916075 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%