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Home > Bromides > 1261840-54-3
1261840-54-3 | Benzoic acid, 2-bromo-6-cyano-, methyl ester
CAS No: 1261840-54-3 Catalog No: AG000S1N MDL No:MFCD18398739
Product Description
Catalog Number:
AG000S1N
Chemical Name:
Benzoic acid, 2-bromo-6-cyano-, methyl ester
CAS Number:
1261840-54-3
Molecular Formula:
C9H6BrNO2
Molecular Weight:
240.0534
MDL Number:
MFCD18398739
IUPAC Name:
methyl 2-bromo-6-cyanobenzoate
InChI:
InChI=1S/C9H6BrNO2/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h2-4H,1H3
InChI Key:
KPDYUNUPSUHYJM-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(Br)cccc1C#N
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.958g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.056g/mol
Monoisotopic Mass:
238.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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