3-bromo-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 64804
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C1(=NOC(C1)c1ccc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1)C1ON=C(C1)Br
• InChI: InChI=1S/C10H10BrNO2/c1-13-8-4-2-7(3-5-8)9-6-10(11)12-14-9/h2-5,9H,6H2,1H3
• InChIKey: GPKZAXMPADQPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
• Synonyms: 3-Bromo-5-(4-methoxyphenyl)-4,5-dihydroisoxazole

Database IDs

• CAS Number: 1120215-02-2
• MDL Number: MFCD11707004
• PubChem SID: 162030543
• PubChem CID: 44118304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4123814
• LogD (pH = 7.4): 2.4123878
• Log P: 2.4123878
• Molar Refractivity: 56.2914 cm^3
• Polarizability: 21.848803 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%