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1804907-10-5 | Benzoic acid, 4-bromo-5-cyano-2-methyl-, methyl ester
CAS No: 1804907-10-5 Catalog No: AG00220N MDL No:
Product Description
Catalog Number:
AG00220N
Chemical Name:
Benzoic acid, 4-bromo-5-cyano-2-methyl-, methyl ester
CAS Number:
1804907-10-5
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
IUPAC Name:
methyl 4-bromo-5-cyano-2-methylbenzoate
InChI:
InChI=1S/C10H8BrNO2/c1-6-3-9(11)7(5-12)4-8(6)10(13)14-2/h3-4H,1-2H3
InChI Key:
SUACNGLODMMDBE-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C#N)c(cc1C)Br
Properties
Complexity:
271
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:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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