tert-butyl 3-bromopropanoate

• ChemBase ID: 152945
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: CC(C)(C)OC(=O)CCBr
• Canonical SMILES: BrCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H13BrO2/c1-7(2,3)10-6(9)4-5-8/h4-5H2,1-3H3
• InChIKey: RMWVUWLBLWBQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromopropanoate
• IUPAC Traditional name: tert-butyl 3-bromopropanoate
• Synonyms: tert-Butyl 3-bromopropionate; 3-溴丙酸叔丁酯

Database IDs

• CAS Number: 55666-43-8
• MDL Number: MFCD04974087
• PubChem SID: 24880880; 162247087
• PubChem CID: 256128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9363598
• LogD (pH = 7.4): 1.9363598
• Log P: 1.9363598
• Molar Refractivity: 43.6545 cm^3
• Polarizability: 17.21405 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 30 °C/0.2 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.253 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4470(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H13BrO2

DETAILS

Sigma Aldrich - 576743

Packaging
5, 25 g in glass bottle