methyl 5-bromo-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51246
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: c1(c2c(nco2)cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1ocn2
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)6-2-5(10)3-7-8(6)14-4-11-7/h2-4H,1H3
• InChIKey: DGDQPSFSPDVBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1221792-83-1
• MDL Number: MFCD16140293
• PubChem SID: 162056009
• PubChem CID: 49757518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.092095
• LogD (pH = 7.4): 2.092095
• Log P: 2.092095
• Molar Refractivity: 52.3712 cm^3
• Polarizability: 21.152176 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

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

Product Information

• Purity: >95%