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885953-43-5 | METHYL BROMO(2-CYANOPHENYL)ACETATE
CAS No: 885953-43-5 Catalog No: AG004BLQ MDL No:
Product Description
Catalog Number:
AG004BLQ
Chemical Name:
METHYL BROMO(2-CYANOPHENYL)ACETATE
CAS Number:
885953-43-5
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
IUPAC Name:
methyl 2-bromo-2-(2-cyanophenyl)acetate
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9(11)8-5-3-2-4-7(8)6-12/h2-5,9H,1H3
InChI Key:
JRQLPSBWLFECAY-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccccc1C#N)Br
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.974g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.083g/mol
Monoisotopic Mass:
252.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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