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124421-12-1 | Benzene, 1-chloro-2-isocyanato-3,5-dimethyl-
CAS No: 124421-12-1 Catalog No: AG000LZ6 MDL No:
Product Description
Catalog Number:
AG000LZ6
Chemical Name:
Benzene, 1-chloro-2-isocyanato-3,5-dimethyl-
CAS Number:
124421-12-1
Molecular Formula:
C9H8ClNO
Molecular Weight:
181.6189
IUPAC Name:
1-chloro-2-isocyanato-3,5-dimethylbenzene
InChI:
InChI=1S/C9H8ClNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChI Key:
GRPKAFNBYGDGCX-UHFFFAOYSA-N
SMILES:
O=C=Nc1c(C)cc(cc1Cl)C
Properties
Complexity:
201
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:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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