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50685-26-2

50685-26-2 | Benzoic acid,4-(cyanomethyl)-

CAS No: 50685-26-2 Catalog No: AG0038P3 MDL No:MFCD00020382

Product Description

Catalog Number:
AG0038P3
Chemical Name:
Benzoic acid,4-(cyanomethyl)-
CAS Number:
50685-26-2
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD00020382
IUPAC Name:
4-(cyanomethyl)benzoic acid
InChI:
InChI=1S/C9H7NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5H2,(H,11,12)
InChI Key:
RSGBXCFAYHOKQZ-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)C(=O)O
NSC Number:
113990

Properties

Complexity:
208  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  

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