4-chlorobenzoyl isothiocyanate

4-chlorobenzoyl isothiocyanate

CAS: 16794-67-5

Formula: C8H4ClNOS

SMILES: ClC1=CC=C(C=C1)C(=O)N=C=S

IUPAC: 4-chlorobenzoyl isothiocyanate

InChI: InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H

Composition: C (48.62%), H (2.04%), Cl (17.94%), N (7.09%), O (8.10%), S (16.22%)

Molar Mass: 197.64

Atom Count: 16

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	196.9702126
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	OTZBZZNWOAIAEN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	51.27
Topological Polar Surface Area	29.43
Polarizability	19.81
Ring Count	1
Rotatable Bond Count	1

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