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1117-71-1 | Methyl-4-bromcrotonat
CAS No: 1117-71-1 Catalog No: AG003938 MDL No:MFCD00000246
Product Description
Catalog Number:
AG003938
Chemical Name:
Methyl-4-bromcrotonat
CAS Number:
1117-71-1
Molecular Formula:
C5H7BrO2
Molecular Weight:
179.0119
MDL Number:
MFCD00000246
IUPAC Name:
methyl (E)-4-bromobut-2-enoate
InChI:
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChI Key:
RWIKCBHOVNDESJ-NSCUHMNNSA-N
SMILES:
COC(=O)/C=C/CBr
EC Number:
214-251-0
NSC Number:
77073
Properties
Complexity:
98.6
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
177.963g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.013g/mol
Monoisotopic Mass:
177.963g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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