tert-butyl 2-bromoprop-2-enoate

• ChemBase ID: 139306
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: CC(C)(C)OC(=O)C(=C)Br
• Canonical SMILES: O=C(C(=C)Br)OC(C)(C)C
• InChI: InChI=1S/C7H11BrO2/c1-5(8)6(9)10-7(2,3)4/h1H2,2-4H3
• InChIKey: GWIIOMWMVVSZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromoprop-2-enoate
• IUPAC Traditional name: tert-butyl 2-bromoprop-2-enoate
• Synonyms: α-Bromo-tert-butyl acrylate; tert-Butyl 2-bromoacrylate; α-溴--丙烯酸叔丁酯; 2-溴丙烯酸叔丁酯

Database IDs

• CAS Number: 79762-78-0
• MDL Number: MFCD04974094
• PubChem SID: 162233554; 24881218
• PubChem CID: 4535412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5197947
• LogD (pH = 7.4): 2.5197947
• Log P: 2.5197947
• Molar Refractivity: 43.4754 cm^3
• Polarizability: 16.97993 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-85 °C/35 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.277 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

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
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Linear Formula: CH2C(Br)CO2C(CH3)3

DETAILS

Sigma Aldrich - 588458

Packaging
1 g in glass bottle