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14031-02-8 | Thiocyanic acid, 4-amino-3,5-dimethylphenyl ester
CAS No: 14031-02-8 Catalog No: AG001C8W MDL No:MFCD00649562
Product Description
Catalog Number:
AG001C8W
Chemical Name:
Thiocyanic acid, 4-amino-3,5-dimethylphenyl ester
CAS Number:
14031-02-8
Molecular Formula:
C9H10N2S
Molecular Weight:
178.2541
MDL Number:
MFCD00649562
IUPAC Name:
(4-amino-3,5-dimethylphenyl) thiocyanate
InChI:
InChI=1S/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
InChI Key:
WFKTVTOQIRALCU-UHFFFAOYSA-N
SMILES:
N#CSc1cc(C)c(c(c1)C)N
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.056g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.253g/mol
Monoisotopic Mass:
178.056g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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