1,3-diphenoxybenzene

• ChemBase ID: 147170
• Molecular Formular: C18H14O2
• Molecular Mass: 262.30256
• Monoisotopic Mass: 262.09937969
• SMILES: c1ccc(cc1)Oc1cccc(c1)Oc1ccccc1
• Canonical SMILES: c1cc(cc(c1)Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H
• InChIKey: JTNRGGLCSLZOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenoxybenzene
• IUPAC Traditional name: 1,3-diphenoxybenzene
• Synonyms: Resorcinol diphenyl ether; 1,3-Diphenoxybenzene; 间苯二酚二苯醚; 1,3-联苯氧基苯; 1,3-二苯氧基苯

Database IDs

• CAS Number: 3379-38-2
• EC Number: 222-181-7
• MDL Number: MFCD00003036
• Beilstein Number: 2054179
• PubChem SID: 24853919; 162241361
• PubChem CID: 76911

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.97382
• LogD (pH = 7.4): 4.97382
• Log P: 4.97382
• Molar Refractivity: 78.5396 cm^3
• Polarizability: 31.033485 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.); 59-61°C

Safety Information

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

Product Information

• Purity: ≥99%; 99%
• Linear Formula: C6H5OC6H4OC6H5

DETAILS

Sigma Aldrich - 232637

Packaging
5 g in glass bottle