Home Bromides 781654-31-7
781654-31-7,MFCD02256494
Catalog No.:AA003IYI
781654-31-7 | 3-Bromo-4,5-dimethoxybenzonitrile
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1g
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Technical Information
Catalog Number:
AA003IYI
Chemical Name:
3-Bromo-4,5-dimethoxybenzonitrile
CAS Number:
781654-31-7
Molecular Formula:
C9H8BrNO2
Molecular Weight:
242.0693
MDL Number:
MFCD02256494
IUPAC Name:
3-bromo-4,5-dimethoxybenzonitrile
InChI:
InChI=1S/C9H8BrNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
InChI Key:
PTCVIEQABWPBTA-UHFFFAOYSA-N
SMILES:
COc1cc(C#N)cc(c1OC)Br
Properties
Computed Properties
 
Complexity:
213  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.974g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.072g/mol
Monoisotopic Mass:
240.974g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  

Synonyms
 
3-bromo-4,5-dimethoxybenzonitrile 
781654-31-7 
CTK5E5465 
DTXSID30352802 
PTCVIEQABWPBTA-UHFFFAOYSA-N 
3-bromo-4,5 dimethoxybenzonitrile 
ZINC151906 
MFCD02256494 
SBB016322 
Benzonitrile,3-bromo-4,5-dimethoxy- 
AKOS000273719 
MCULE-8052005829 
F3099-6742 
RTR-025052 
AS-40548 
TR-025052 
FT-0769563 
ST50208623 
3-Bromo-4,5-dimethoxybenzonitrile, AldrichCPR 
SR-01000298563 
SR-01000298563-1 
CID735526 
ZINC00151906 
3-bromo-4,5-dimethoxybenzenecarbonitrile 
AC1LEG3E 
3-BROMO-4,5-DIMETHOXY-BENZONITRILE 
ACMC-1BL8U 
AC1Q47HR 
SCHEMBL523635 
AC1Q46F3 
Literature
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