methyl 2-bromo-3-methoxypropanoate

• ChemBase ID: 87697
• Molecular Formular: C5H9BrO3
• Molecular Mass: 197.02716
• Monoisotopic Mass: 195.97350615
• SMILES: O=C(OC)C(COC)Br
• Canonical SMILES: COCC(C(=O)OC)Br
• InChI: InChI=1S/C5H9BrO3/c1-8-3-4(6)5(7)9-2/h4H,3H2,1-2H3
• InChIKey: NVBLRKGCQVZDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-methoxypropanoate
• IUPAC Traditional name: methyl 2-bromo-3-methoxypropanoate
• Synonyms: Methyl 2-bromo-3-methoxypropionate; Methyl 2-bromo-3-methoxypropanoate 97%

Database IDs

• CAS Number: 27704-96-7
• MDL Number: MFCD07784248
• PubChem SID: 162074737
• PubChem CID: 352460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8103682
• LogD (pH = 7.4): 0.8103682
• Log P: 0.8103682
• Molar Refractivity: 35.9383 cm^3
• Polarizability: 14.439799 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C/11mm
• Flash Point: 87°C

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive