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1261777-70-1 | Benzoic acid, 2-chloro-6-cyano-
CAS No: 1261777-70-1 Catalog No: AG000S0H MDL No:
Product Description
Catalog Number:
AG000S0H
Chemical Name:
Benzoic acid, 2-chloro-6-cyano-
CAS Number:
1261777-70-1
Molecular Formula:
C8H4ClNO2
Molecular Weight:
181.5759
IUPAC Name:
2-chloro-6-cyanobenzoic acid
InChI:
InChI=1S/C8H4ClNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3H,(H,11,12)
InChI Key:
QCEHFXCAPRMDQY-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1C(=O)O)Cl
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.993g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.575g/mol
Monoisotopic Mass:
180.993g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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