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

• ChemBase ID: 51247
• Molecular Formular: C10H7BrClNO3
• Molecular Mass: 304.52448
• Monoisotopic Mass: 302.92978277
• SMILES: c1(c2c(nc(o2)CCl)cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1oc(n2)CCl
• InChI: InChI=1S/C10H7BrClNO3/c1-15-10(14)6-2-5(11)3-7-9(6)16-8(4-12)13-7/h2-3H,4H2,1H3
• InChIKey: DXKPKZOXRHNVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(chloromethyl)-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-(chloromethyl)-1,3-benzoxazole-7-carboxylate
• Synonyms: 5-Bromo-2-(chloromethyl)-7-(methoxycarbonyl)-1,3-benzoxazole; Methyl 5-bromo-2-(chloromethyl)-1,3-benzoxazole-7-carboxylate 95+%; Methyl 5-bromo-2-(chloromethyl)-1,3-benzoxazole-7-carboxylate

Database IDs

• MDL Number: MFCD16140294
• PubChem SID: 162056010
• PubChem CID: 49757523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7525036
• LogD (pH = 7.4): 2.7525036
• Log P: 2.7525036
• Molar Refractivity: 61.5651 cm^3
• Polarizability: 24.89073 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%