1-bromo-3-phenoxybenzene

• ChemBase ID: 76505
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: O(c1cccc(c1)Br)c1ccccc1
• Canonical SMILES: Brc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C12H9BrO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H
• InChIKey: AHDAKFFMKLQPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-phenoxybenzene
• IUPAC Traditional name: 1-bromo-3-phenoxybenzene
• Synonyms: 1-Bromo-3-phenoxybenzene; 3-Bromodiphenyl ether; 3-Phenoxybromobenzene; 1-Bromo-3-phenoxybenzene

Database IDs

• CAS Number: 6876-00-2
• MDL Number: MFCD00474520
• PubChem SID: 162041409
• PubChem CID: 96165

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2422857
• LogD (pH = 7.4): 4.2422857
• Log P: 4.2422857
• Molar Refractivity: 59.9216 cm^3
• Polarizability: 23.351355 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.371 g/mL at 25 °C
• Refractive Index: n20/D 1.608

Safety Information

• Storage Warning: Irritant
• RTECS: CY9040554
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335-H411
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9BrO

DETAILS

Sigma Aldrich - 728969

Packaging
1 g in glass bottle