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89423-21-2 | Benzoic acid, 4-chloro-, compd. with N,N-diethylethanamine (1:1)
CAS No: 89423-21-2 Catalog No: AG0044SJ MDL No:
Product Description
Catalog Number:
AG0044SJ
Chemical Name:
Benzoic acid, 4-chloro-, compd. with N,N-diethylethanamine (1:1)
CAS Number:
89423-21-2
Molecular Formula:
C13H20ClNO2
Molecular Weight:
257.7564
IUPAC Name:
4-chlorobenzoic acid;N,N-diethylethanamine
InChI:
InChI=1S/C7H5ClO2.C6H15N/c8-6-3-1-5(2-4-6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3
InChI Key:
XWZDRRDWEVFLQO-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Cl.CCN(CC)CC
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.118g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.758g/mol
Monoisotopic Mass:
257.118g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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