[(prop-2-en-1-yloxy)methyl]benzene

• ChemBase ID: 147921
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C=CCOCc1ccccc1
• Canonical SMILES: C=CCOCc1ccccc1
• InChI: InChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
• InChIKey: HUGHWHMUUQNACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(prop-2-en-1-yloxy)methyl]benzene
• IUPAC Traditional name: [(prop-2-en-1-yloxy)methyl]benzene
• Synonyms: Allyl benzyl ether; 烯丙基苄基醚

Database IDs

• CAS Number: 14593-43-2
• EC Number: 238-638-9
• MDL Number: MFCD00078288
• PubChem SID: 24866812; 162242102
• PubChem CID: 84542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5802724
• LogD (pH = 7.4): 2.5802724
• Log P: 2.5802724
• Molar Refractivity: 46.7878 cm^3
• Polarizability: 18.176218 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.)
• Flash Point: 169 °F; 76 °C
• Density: 0.959 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2OCH2CH=CH2

DETAILS

Sigma Aldrich - 428418

Packaging
10 mL in glass bottle