(triethoxymethyl)benzene

• ChemBase ID: 111853
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: CCOC(OCC)(OCC)c1ccccc1
• Canonical SMILES: CCOC(c1ccccc1)(OCC)OCC
• InChI: InChI=1S/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
• InChIKey: BQFPCTXLBRVFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (triethoxymethyl)benzene
• IUPAC Traditional name: (triethoxymethyl)benzene
• Synonyms: TRIETHYL ORTHOBENZOATE; Triethyl orthobenzoate; (triethoxymethyl)benzene; 原苯甲酸三乙酯

Database IDs

• CAS Number: 1663-61-2
• EC Number: 216-771-3
• MDL Number: MFCD00009222
• Beilstein Number: 645341
• PubChem SID: 24886846; 162097173
• PubChem CID: 74268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.459719
• LogD (pH = 7.4): 3.459719
• Log P: 3.459719
• Molar Refractivity: 64.753 cm^3
• Polarizability: 25.278793 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239-241 °C(lit.); 80 °C/0.1 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472; n20/D 1.472(lit.)
• Hydrophobicity(logP): 2.963

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: ≥95.0% (GC); 95%; 95+%; 97%
• Linear Formula: C6H5C(OC2H5)3

DETAILS

MP Biomedicals - 05221354

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 270857

Packaging
25 g in glass bottle

Sigma Aldrich - 75570

Packaging
10, 50 mL in glass bottle