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144478-54-6 | Oxiranemethanol, 3-(bromoethynyl)-, acetate (9CI)
CAS No: 144478-54-6 Catalog No: AG001JLS MDL No:
Product Description
Catalog Number:
AG001JLS
Chemical Name:
Oxiranemethanol, 3-(bromoethynyl)-, acetate (9CI)
CAS Number:
144478-54-6
Molecular Formula:
C7H7BrO3
Molecular Weight:
219.0327
IUPAC Name:
acetic acid;[3-(2-bromoethynyl)oxiran-2-yl]methanol
InChI:
InChI=1S/C5H5BrO2.C2H4O2/c6-2-1-4-5(3-7)8-4;1-2(3)4/h4-5,7H,3H2;1H3,(H,3,4)
InChI Key:
WGMNRBGOQPCRPD-UHFFFAOYSA-N
SMILES:
CC(=O)OCC1OC1C#CBr
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.968g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
237.049g/mol
Monoisotopic Mass:
235.968g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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