prop-2-en-1-yl 2-bromo-2-methylpropanoate

• ChemBase ID: 148588
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: CC(C)(C(=O)OCC=C)Br
• Canonical SMILES: C=CCOC(=O)C(Br)(C)C
• InChI: InChI=1S/C7H11BrO2/c1-4-5-10-6(9)7(2,3)8/h4H,1,5H2,2-3H3
• InChIKey: WIPLNCYPGHUSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: prop-2-en-1-yl 2-bromo-2-methylpropanoate
• Synonyms: Allyl 2-bromo-2-methylpropionate; 2-溴-2-甲基丙酸烯丙酯

Database IDs

• CAS Number: 40630-82-8
• MDL Number: MFCD00134552
• PubChem SID: 24863836; 162242763
• PubChem CID: 4524555

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3781674
• LogD (pH = 7.4): 2.3781674
• Log P: 2.3781674
• Molar Refractivity: 43.5194 cm^3
• Polarizability: 16.9665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-51 °C/12 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.302 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-36/37/39
• 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: 98%
• Linear Formula: BrC(CH3)2CO2CH2CH=CH2

DETAILS

Sigma Aldrich - 381756

Packaging
5 g in glass bottle