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18698-99-2

18698-99-2 | 2-Cyanobenzeneacetic acid

CAS No: 18698-99-2 Catalog No: AG0038WO MDL No:MFCD01646238

Product Description

Catalog Number:
AG0038WO
Chemical Name:
2-Cyanobenzeneacetic acid
CAS Number:
18698-99-2
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD01646238
IUPAC Name:
2-(2-cyanophenyl)acetic acid
InChI:
InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChI Key:
QLHZKPQKYARBGT-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1CC(=O)O
EC Number:
242-510-8

Properties

Complexity:
216  
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:
1.1  

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