3-(4-bromophenyl)-6-methyl-2H-1,4-benzoxazine

• ChemBase ID: 144658
• Molecular Formular: C15H12BrNO
• Molecular Mass: 302.16588
• Monoisotopic Mass: 301.01022601
• SMILES: Cc1ccc2c(c1)N=C(CO2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1=Nc2c(OC1)ccc(c2)C
• InChI: InChI=1S/C15H12BrNO/c1-10-2-7-15-13(8-10)17-14(9-18-15)11-3-5-12(16)6-4-11/h2-8H,9H2,1H3
• InChIKey: IWFZXOMPWLFPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-6-methyl-2H-1,4-benzoxazine
• IUPAC Traditional name: 3-(4-bromophenyl)-6-methyl-2H-1,4-benzoxazine
• Synonyms: 3-(4-Bromophenyl)-6-methyl-2H-1,4-benzoxazine; 3-(4-溴苯基)-6-甲基-2H-1,4-苯并噁嗪

Database IDs

• CAS Number: 351003-33-3
• MDL Number: MFCD03424567
• PubChem SID: 24879154; 162238870
• PubChem CID: 3432357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5184793
• LogD (pH = 7.4): 4.5184836
• Log P: 4.5184836
• Molar Refractivity: 77.7745 cm^3
• Polarizability: 28.715137 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C8H5NOCH3C6H4Br

DETAILS

Sigma Aldrich - 551023

Packaging
1 g in glass bottle