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

• ChemBase ID: 149811
• Molecular Formular: C14H10BrNO
• Molecular Mass: 288.1393
• Monoisotopic Mass: 286.99457595
• SMILES: c1ccc2c(c1)N=C(CO2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1=Nc2c(OC1)cccc2
• InChI: InChI=1S/C14H10BrNO/c15-11-7-5-10(6-8-11)13-9-17-14-4-2-1-3-12(14)16-13/h1-8H,9H2
• InChIKey: XQQPQMTYVGMIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-2H-1,4-benzoxazine
• IUPAC Traditional name: 3-(4-bromophenyl)-2H-1,4-benzoxazine
• Synonyms: 3-(4-Bromophenyl)-2H-1,4-benzodioxazine; 3-(4-Bromophenyl)-2H-1,4-benzoxazine; 3-(4-溴苯基)-2H-1,4-苯并二噁嗪; 3-(4-溴苯基)-2H-1,4-苯并噁嗪

Database IDs

• CAS Number: 61821-71-4
• MDL Number: MFCD00491937
• PubChem SID: 24878341; 162243973
• PubChem CID: 786879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.005059
• LogD (pH = 7.4): 4.005062
• Log P: 4.005062
• Molar Refractivity: 72.7333 cm^3
• Polarizability: 26.959694 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H10BrNO

DETAILS

Sigma Aldrich - 538566

Packaging
25 g in glass bottle