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2131-55-7 | 4-Chlorophenyl Isothiocyanate
CAS No: 2131-55-7 Catalog No: AG003L7X MDL No:MFCD00004810
Product Description
Catalog Number:
AG003L7X
Chemical Name:
4-Chlorophenyl Isothiocyanate
CAS Number:
2131-55-7
Molecular Formula:
C7H4ClNS
Molecular Weight:
169.6314
MDL Number:
MFCD00004810
IUPAC Name:
1-chloro-4-isothiocyanatobenzene
InChI:
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChI Key:
MZZVFXMTZTVUFO-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)Cl
EC Number:
218-358-3
NSC Number:
20213
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.975g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
169.626g/mol
Monoisotopic Mass:
168.975g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| 4-(4-Chloro-phen-yl)-1-(2-hydr-oxy-2,2-di-phenyl-acet-yl)thio-semicarbazide. | Acta crystallographica. Section E, Structure reports online 20081201 |
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