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17608-10-5 | Benzene, 1-chloro-4-(2-isothiocyanatoethyl)-
CAS No: 17608-10-5 Catalog No: AG0021EU MDL No:MFCD00041127
Product Description
Catalog Number:
AG0021EU
Chemical Name:
Benzene, 1-chloro-4-(2-isothiocyanatoethyl)-
CAS Number:
17608-10-5
Molecular Formula:
C9H8ClNS
Molecular Weight:
197.6845
MDL Number:
MFCD00041127
IUPAC Name:
1-chloro-4-(2-isothiocyanatoethyl)benzene
InChI:
InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
InChI Key:
MRJJYUJULSZFDV-UHFFFAOYSA-N
SMILES:
S=C=NCCc1ccc(cc1)Cl
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.007g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.68g/mol
Monoisotopic Mass:
197.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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