1-methyl-4-(4-methylphenoxy)benzene

• ChemBase ID: 149546
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: Cc1ccc(cc1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C14H14O/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: YWYHGNUFMPSTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-methylphenoxy)benzene
• IUPAC Traditional name: benzene, 1,1'-oxybis 4-methyl-
• Synonyms: p-Tolyl ether; 4,4'-Oxybis(methylbenzene); 对二甲苯基醚

Database IDs

• CAS Number: 1579-40-4
• EC Number: 216-423-0
• MDL Number: MFCD00025979
• PubChem SID: 24862937; 162243711
• PubChem CID: 74098

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5003757
• LogD (pH = 7.4): 4.5003757
• Log P: 4.5003757
• Molar Refractivity: 62.3812 cm^3
• Polarizability: 24.239895 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 285 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: DA6625000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3C6H4)2O

DETAILS

Sigma Aldrich - 368857

Packaging
5, 25 g in glass bottle