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1349708-94-6 | 4-Chloro-5-methoxy-2-methylbenzonitrile
CAS No: 1349708-94-6 Catalog No: AG01FCBP MDL No:MFCD19686192
Product Description
Catalog Number:
AG01FCBP
Chemical Name:
4-Chloro-5-methoxy-2-methylbenzonitrile
CAS Number:
1349708-94-6
Molecular Formula:
C9H8ClNO
Molecular Weight:
181.6189
MDL Number:
MFCD19686192
IUPAC Name:
4-chloro-5-methoxy-2-methylbenzonitrile
InChI:
InChI=1S/C9H8ClNO/c1-6-3-8(10)9(12-2)4-7(6)5-11/h3-4H,1-2H3
InChI Key:
PBUHSNMXLLFQDM-UHFFFAOYSA-N
SMILES:
COc1cc(C#N)c(cc1Cl)C
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.029g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.619g/mol
Monoisotopic Mass:
181.029g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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