1-bromo-4-phenoxybenzene

• ChemBase ID: 77880
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: O(c1ccc(cc1)Br)c1ccccc1
• 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-bromo-4-phenoxybenzene
• IUPAC Traditional name: 4-bromophenyl phenyl ether
• Synonyms: 4-Bromophenyl phenyl ether; 4-Bromodiphenyl ether; PBDE 3; 4-Bromodiphenyl ether solution; BDE No 3 solution; 4-BROMODIPHENYLOXIDE; 1-Bromo-4-phenoxybenzene; 4-Bromodiphenyl ether; 4-溴苯基苯基醚; 4-溴联苯醚; 4-溴联苯醚 溶液

Database IDs

• CAS Number: 101-55-3
• EC Number: 208-759-1; 202-952-4
• MDL Number: MFCD00000094
• Beilstein Number: 1308972
• PubChem SID: 24891913; 162042723
• PubChem CID: 7565

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: 23.351038 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-18°C; 18 °C(lit.); 18.7°C
• Boiling Point: 304-305°C; 305 °C(lit.); 305°C; 310.1°C
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F; 10.4 °F; -12 °C
• Density: 1.420; 1.423; 1.423 g/mL at 25 °C(lit.)
• Refractive Index: 1.6070; n20/D 1.607(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262; 3082; UN3082
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3; III
• Risk Statements: 11-38-50/53-65-67; 22-41-43-50/53; 51/53
• Safety Statements: 26-36/37/39-60-61; 57; 9-16-29-33-60-61-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410; H302-H317-H318-H410; H411-H401
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P273-P280-P305 + P351 + P338-P501; P273-P391-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2; UN 3082 9/PG 3

Product Information

• Purity: 99%
• Concentration: 50 μg/mL in isooctane
• Grade: analytical standard, for environmental analysis
• Linear Formula: BrC6H4OC6H5
• Empirical Formula (Hill Notation): C12H9BrO

DETAILS

MP Biomedicals - 05201283

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B65209

Packaging
25, 100 g in glass bottle