propyl 2-bromoacetate

• ChemBase ID: 302261
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: CCCOC(=O)CBr
• Canonical SMILES: CCCOC(=O)CBr
• InChI: InChI=1S/C5H9BrO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3
• InChIKey: ISYUCUGTDNJIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-bromoacetate
• IUPAC Traditional name: propyl 2-bromoacetate
• Synonyms: Bromoacetic acid n-propyl ester; n-Propyl bromoacetate; 溴乙酸正丙酯

Database IDs

• CAS Number: 35223-80-4
• MDL Number: MFCD00075247
• Beilstein Number: 1745564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5247178
• LogD (pH = 7.4): 1.5247178
• Log P: 1.5247178
• Molar Refractivity: 34.4221 cm^3
• Polarizability: 13.637798 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176°C
• Flash Point: 82°C(179°F)
• Density: 1.399
• Refractive Index: 1.4510

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%