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116316-78-0 | Benzene, 1-chloro-2-[(3-isothiocyanato-2-propyn-1-yl)oxy]-
CAS No: 116316-78-0 Catalog No: AG000C6N MDL No:
Product Description
Catalog Number:
AG000C6N
Chemical Name:
Benzene, 1-chloro-2-[(3-isothiocyanato-2-propyn-1-yl)oxy]-
CAS Number:
116316-78-0
Molecular Formula:
C10H6ClNOS
Molecular Weight:
223.6787
IUPAC Name:
1-chloro-2-(3-isothiocyanatoprop-2-ynoxy)benzene
InChI:
InChI=1S/C10H6ClNOS/c11-9-4-1-2-5-10(9)13-7-3-6-12-8-14/h1-2,4-5H,7H2
InChI Key:
AXHFQBUEDCPQNV-UHFFFAOYSA-N
SMILES:
S=C=NC#CCOc1ccccc1Cl
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.986g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.674g/mol
Monoisotopic Mass:
222.986g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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