(methoxymethyl)benzene

• ChemBase ID: 86574
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: O(Cc1ccccc1)C
• Canonical SMILES: COCc1ccccc1
• InChI: InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: GQKZBCPTCWJTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methoxymethyl)benzene
• IUPAC Traditional name: benzyl methyl ether
• Synonyms: Benzyl methyl ether; (methoxymethyl)benzene; 1-(Methoxymethyl)benzene; alpha-Methoxytoluene; 苄甲醚; 苯甲基甲基醚

Database IDs

• CAS Number: 538-86-3
• EC Number: 208-705-7
• MDL Number: MFCD00025901
• Merck Index: 141140
• PubChem SID: 162073690; 24871298
• PubChem CID: 10869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8490225
• LogD (pH = 7.4): 1.8490225
• Log P: 1.8490225
• Molar Refractivity: 37.6251 cm^3
• Polarizability: 14.7156725 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -53°C
• Boiling Point: 173-175°C; 174 °C(lit.); 174°C
• Flash Point: 131 °F; 55 °C; 55.5°C; 56°C(133°F)
• Density: 0.940; 0.987; 0.987 g/mL at 25 °C(lit.)
• Refractive Index: 1.5015; n20/D 1.502(lit.)
• Hydrophobicity(logP): 1.92

Safety Information

• Storage Warning: Irritant
• UN Number: 3271; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Linear Formula: C6H5CH2OCH3

DETAILS

Sigma Aldrich - 476730

Packaging
25 mL in glass bottle