(trimethoxymethyl)benzene

• ChemBase ID: 147730
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: COC(c1ccccc1)(OC)OC
• Canonical SMILES: COC(c1ccccc1)(OC)OC
• InChI: InChI=1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: IECKAVQTURBPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trimethoxymethyl)benzene
• IUPAC Traditional name: trimethoxymethylbenzene
• Synonyms: Trimethyl orthobenzoate; Orthobenzoic acid trimethyl ester; alpha,alpha,alpha-Trimethoxytoluene; (trimethoxymethyl)benzene; 原苯甲酸三甲酯

Database IDs

• CAS Number: 707-07-3
• EC Number: 211-897-5
• MDL Number: MFCD00008474
• Beilstein Number: 777623
• PubChem SID: 24850081; 162241914
• PubChem CID: 69720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.389295
• LogD (pH = 7.4): 2.389295
• Log P: 2.389295
• Molar Refractivity: 50.5072 cm^3
• Polarizability: 19.756804 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C/7 mmHg(lit.); 87-88°C/7mm
• Flash Point: 179.6 °F; 82 °C; 82°C(179°F)
• Density: 1.060; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.4890; n20/D 1.489(lit.)
• Hydrophobicity(logP): 1.376

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5C(OCH3)3

DETAILS

Sigma Aldrich - 164534

Packaging
10, 50 g in glass bottle

REFERENCES

• Reaction with BF₃ etherate gives the selective alkylating agent, phenyldimethoxycarbenium tetrafluoroborate, stable for a few weeks at 0^o: Synth. Commun., 19, 2307 (1989).