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

• ChemBase ID: 139406
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: C=CCOCc1ccccc1Br
• Canonical SMILES: C=CCOCc1ccccc1Br
• InChI: InChI=1S/C10H11BrO/c1-2-7-12-8-9-5-3-4-6-10(9)11/h2-6H,1,7-8H2
• InChIKey: WBVJSBVYPDCMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-[(prop-2-en-1-yloxy)methyl]benzene
• IUPAC Traditional name: 1-bromo-2-[(prop-2-en-1-yloxy)methyl]benzene
• Synonyms: Allyl 2-bromobenzyl ether; 烯丙基-2-溴苯甲基醚

Database IDs

• CAS Number: 87280-01-1
• MDL Number: MFCD05664260
• PubChem SID: 24881141; 162233654
• PubChem CID: 13113520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.349025
• LogD (pH = 7.4): 3.349025
• Log P: 3.349025
• Molar Refractivity: 54.4106 cm^3
• Polarizability: 20.865131 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 251-252 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.327 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5460(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: BrC6H4CH2OCH2CH=CH2

DETAILS

Sigma Aldrich - 586897

Packaging
1 g in glass bottle