propan-2-yl 2-bromoacetate

• ChemBase ID: 147991
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: CC(C)OC(=O)CBr
• Canonical SMILES: BrCC(=O)OC(C)C
• InChI: InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
• InChIKey: JCWLEWKPXYZHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-bromoacetate
• IUPAC Traditional name: isopropyl 2-bromoacetate
• Synonyms: Isopropyl bromoacetate; 溴乙酸异丙酯

Database IDs

• CAS Number: 29921-57-1
• EC Number: 249-956-2
• MDL Number: MFCD00009886
• PubChem SID: 162242171; 24855416
• PubChem CID: 121593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4187704
• LogD (pH = 7.4): 1.4187704
• Log P: 1.4187704
• Molar Refractivity: 34.3169 cm^3
• Polarizability: 13.637798 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-61 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.399 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 99%
• Linear Formula: BrCH2CO2CH(CH3)2

DETAILS

Sigma Aldrich - 255343

Packaging
25 g in glass bottle