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138408-58-9 | 2,5-Cyclohexadiene-1-carboxylic acid, 1-(2-bromoethyl)-, methyl ester
CAS No: 138408-58-9 Catalog No: AG0018PS MDL No:
Product Description
Catalog Number:
AG0018PS
Chemical Name:
2,5-Cyclohexadiene-1-carboxylic acid, 1-(2-bromoethyl)-, methyl ester
CAS Number:
138408-58-9
Molecular Formula:
C10H13BrO2
Molecular Weight:
245.1130
IUPAC Name:
methyl 1-(2-bromoethyl)cyclohexa-2,5-diene-1-carboxylate
InChI:
InChI=1S/C10H13BrO2/c1-13-9(12)10(7-8-11)5-3-2-4-6-10/h3-6H,2,7-8H2,1H3
InChI Key:
SOIUYRPLCHWPAN-UHFFFAOYSA-N
SMILES:
BrCCC1(C=CCC=C1)C(=O)OC
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.01g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.116g/mol
Monoisotopic Mass:
244.01g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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