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3125-77-7 | 1,3-Phenylene diisothiocyanate
CAS No: 3125-77-7 Catalog No: AG003DLD MDL No:MFCD01716878
Product Description
Catalog Number:
AG003DLD
Chemical Name:
1,3-Phenylene diisothiocyanate
CAS Number:
3125-77-7
Molecular Formula:
C8H4N2S2
Molecular Weight:
192.2608
MDL Number:
MFCD01716878
IUPAC Name:
1,3-diisothiocyanatobenzene
InChI:
InChI=1S/C8H4N2S2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
InChI Key:
BOLANQNHTGVOMY-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)N=C=S
UNII:
86M48KVG07
NSC Number:
511743
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.982g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.254g/mol
Monoisotopic Mass:
191.982g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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