Home Bromides 1022980-69-3
1022980-69-3,MFCD18398836
Catalog No.:AA00072M
1022980-69-3 | Methyl 2-(bromomethyl)-6-cyanobenzoate
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Purity
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Price(USD)
Quantity
  
100mg
97%
in stock  
$66.00   $46.00
- +
250mg
97%
in stock  
$99.00   $69.00
- +
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Technical Information
Catalog Number:
AA00072M
Chemical Name:
Methyl 2-(bromomethyl)-6-cyanobenzoate
CAS Number:
1022980-69-3
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
MDL Number:
MFCD18398836
IUPAC Name:
methyl 2-(bromomethyl)-6-cyanobenzoate
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9-7(5-11)3-2-4-8(9)6-12/h2-4H,5H2,1H3
InChI Key:
MSXPMFZZUHOIIN-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(CBr)cccc1C#N
Properties
Computed 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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
Methyl 2-(bromomethyl)-6-cyanobenzoate 
1022980-69-3 
AX8284782 
Benzoic acid, 2-(bromomethyl)-6-cyano-, methyl ester 
methyl 2-bromomethyl-6-cyanobenzoate 
SCHEMBL836894 
MSXPMFZZUHOIIN-UHFFFAOYSA-N 
MFCD18398836 
ZINC98177881 
FCH1372693 
AK147340 
AJ-138986 
Literature
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