1-methyl-3-phenoxybenzene

• ChemBase ID: 152481
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: Cc1cccc(c1)Oc1ccccc1
• Canonical SMILES: Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: UDONPJKEOAWFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenoxybenzene
• IUPAC Traditional name: benzene, 1-methyl-3-phenoxy-
• Synonyms: 3-Methyldiphenyl ether; Phenyl m-tolyl ether; 3-Phenoxytoluene; 1-Methyl-3-phenoxybenzene; 3-甲基二苯醚; 间甲基二苯醚; 3-苯氧基甲苯

Database IDs

• CAS Number: 3586-14-9
• EC Number: 222-716-4
• MDL Number: MFCD00008531
• Beilstein Number: 2045714
• PubChem SID: 24887230; 162246626
• PubChem CID: 19165

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9869545
• LogD (pH = 7.4): 3.9869545
• Log P: 3.9869545
• Molar Refractivity: 57.34 cm^3
• Polarizability: 22.47541 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 271-273 °C(lit.); 271-273°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.051 g/mL at 25 °C(lit.); 1.052
• Refractive Index: 1.5740; n20/D 1.573; n20/D 1.573(lit.)

Safety Information

• RTECS: DA6142000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%
• Linear Formula: C6H5OC6H4CH3

DETAILS

Sigma Aldrich - 77780

Packaging
100 mL in glass bottle