1-(4-bromophenoxy)(2H5)benzene

• ChemBase ID: 134915
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: c1ccc(cc1)Oc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
• InChIKey: JDUYPUMQALQRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenoxy)(^2H₅)benzene
• IUPAC Traditional name: 1-(4-bromophenoxy)(^2H₅)benzene
• Synonyms: 4-Bromophenyl phenyl-d5 ether; 4-溴联苯醚-d5

Database IDs

• CAS Number: 93951-83-8
• MDL Number: MFCD00143272
• PubChem SID: 24881233; 162229191
• PubChem CID: 16217402

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: 23.374914 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 305 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.451 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-43-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• RID/ADR: UN 3082 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 254.04 by atom % calculation
• Linear Formula: BrC6H4OC6D5

DETAILS

Sigma Aldrich - 588776

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.