1-ethenyl-4-ethoxybenzene

• ChemBase ID: 146143
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CCOc1ccc(cc1)C=C
• Canonical SMILES: CCOc1ccc(cc1)C=C
• InChI: InChI=1S/C10H12O/c1-3-9-5-7-10(8-6-9)11-4-2/h3,5-8H,1,4H2,2H3
• InChIKey: OBRYRJYZWVLVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-ethoxybenzene
• IUPAC Traditional name: 1-ethenyl-4-ethoxybenzene
• Synonyms: 4-Vinylphenetole; 4-Ethoxystyrene; 4-乙氧基苯乙烯

Database IDs

• CAS Number: 5459-40-5
• EC Number: 226-729-6
• MDL Number: MFCD00009097
• Beilstein Number: 1935209
• PubChem SID: 24857113; 162240342
• PubChem CID: 79570

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9090846
• LogD (pH = 7.4): 2.9090846
• Log P: 2.9090846
• Molar Refractivity: 46.9561 cm^3
• Polarizability: 18.239748 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/11 mmHg(lit.); 99-100°C/11mm
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Density: 0.99 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.5500; n20/D 1.549(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H302
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 97%, stab. with 0.1% 4-tert-butylcatechol
• Grade: technical grade
• Linear Formula: H2C=CHC6H4OC2H5

DETAILS

Sigma Aldrich - 283525

Packaging
5 g in glass bottle