2-(4-bromophenoxy)oxane

• ChemBase ID: 145585
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1cc(ccc1OC1CCCCO1)Br
• Canonical SMILES: Brc1ccc(cc1)OC1CCCCO1
• InChI: InChI=1S/C11H13BrO2/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h4-7,11H,1-3,8H2
• InChIKey: MXDQGXMBJCGRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)oxane
• IUPAC Traditional name: 2-(4-bromophenoxy)oxane
• Synonyms: 2-(4-Bromophenoxy)tetrahydro-2H-pyran; 4-(Tetrahydropyran-2-yloxy)bromobenzene; 2-(4-Bromophenoxy)tetrahydropyran; 2-(4-Bromophenoxy)tetrahydro-2H-pyran; 2-(4-溴苯氧基)四氢-2H-吡喃; 2-对溴苯氧基四氢吡喃

Database IDs

• CAS Number: 36603-49-3
• MDL Number: MFCD00091551
• PubChem SID: 162239790; 24871417
• PubChem CID: 4646436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4848945
• LogD (pH = 7.4): 3.4848945
• Log P: 3.4848945
• Molar Refractivity: 58.1775 cm^3
• Polarizability: 22.96963 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58°C; 56-58 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H13BrO2

DETAILS

Sigma Aldrich - 477818

Packaging
10 g in glass bottle