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3042-81-7 | Benzeneacetic acid, α-bromo-, methyl ester
CAS No: 3042-81-7 Catalog No: AG00302Q MDL No:MFCD00013535
Product Description
Catalog Number:
AG00302Q
Chemical Name:
Benzeneacetic acid, α-bromo-, methyl ester
CAS Number:
3042-81-7
Molecular Formula:
C9H9BrO2
Molecular Weight:
229.0706
MDL Number:
MFCD00013535
IUPAC Name:
methyl 2-bromo-2-phenylacetate
InChI:
InChI=1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChI Key:
NHFBYYMNJUMVOT-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccccc1)Br
NSC Number:
243708
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.979g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.073g/mol
Monoisotopic Mass:
227.979g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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