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81214-87-1 | Benzeneacetic acid,2-bromo-1-methyl-1-propenyl ester, (E)- (9CI)
CAS No: 81214-87-1 Catalog No: AG005FAV MDL No:
Product Description
Catalog Number:
AG005FAV
Chemical Name:
Benzeneacetic acid,2-bromo-1-methyl-1-propenyl ester, (E)- (9CI)
CAS Number:
81214-87-1
Molecular Formula:
C12H13BrO2
Molecular Weight:
269.1344
IUPAC Name:
[(E)-3-bromobut-2-en-2-yl] 2-phenylacetate
InChI:
InChI=1S/C12H13BrO2/c1-9(13)10(2)15-12(14)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3/b10-9+
InChI Key:
LNVRLHPFTFZXME-MDZDMXLPSA-N
SMILES:
O=C(Cc1ccccc1)OC(=C(Br)C)C
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
268.01g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.138g/mol
Monoisotopic Mass:
268.01g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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