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251085-87-7 | Benzoic acid, 5-bromo-2-chloro-, methyl ester
CAS No: 251085-87-7 Catalog No: AG002QHP MDL No:MFCD00144770
Product Description
Catalog Number:
AG002QHP
Chemical Name:
Benzoic acid, 5-bromo-2-chloro-, methyl ester
CAS Number:
251085-87-7
Molecular Formula:
C8H6BrClO2
Molecular Weight:
249.4890
MDL Number:
MFCD00144770
IUPAC Name:
methyl 5-bromo-2-chlorobenzoate
InChI:
InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChI Key:
DOVGGQQIXPPXDC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)ccc1Cl
EC Number:
607-552-7
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.924g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.488g/mol
Monoisotopic Mass:
247.924g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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