Home Halogens 2-(7-bromo-2H-1,3-benzodioxol-5-yl)acetonitrile

2-(7-bromo-2H-1,3-benzodioxol-5-yl)acetonitrile

CAS No.:
855937-55-2
Catalog Number:
AG019XDP
Molecular Formula:
C9H6BrNO2
Molecular Weight:
240.0534
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Product Description
Catalog Number:
AG019XDP
Chemical Name:
2-(7-bromo-2H-1,3-benzodioxol-5-yl)acetonitrile
CAS Number:
855937-55-2
Molecular Formula:
C9H6BrNO2
Molecular Weight:
240.0534
MDL Number:
MFCD27920397
IUPAC Name:
2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
InChI:
InChI=1S/C9H6BrNO2/c10-7-3-6(1-2-11)4-8-9(7)13-5-12-8/h3-4H,1,5H2
InChI Key:
VYCXOKAPCNSQLH-UHFFFAOYSA-N
SMILES:
N#CCc1cc(Br)c2c(c1)OCO2
Properties
Complexity:
237  
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:
1  
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Properties