1-chloro-4-isothiocyanato-2,5-dimethoxybenzene

1-chloro-4-isothiocyanato-2,5-dimethoxybenzene

CAS: 306935-82-0

Formula: C9H8ClNO2S

SMILES: COC1=CC(N=C=S)=C(OC)C=C1Cl

IUPAC: 1-chloro-4-isothiocyanato-2,5-dimethoxybenzene

InChI: InChI=1S/C9H8ClNO2S/c1-12-8-4-7(11-5-14)9(13-2)3-6(8)10/h3-4H,1-2H3

Composition: C (47.07%), H (3.51%), Cl (15.43%), N (6.10%), O (13.93%), S (13.96%)

Molar Mass: 229.68

Atom Count: 22

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	228.9964274
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	BQNKXQJYPPPUCN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	60.85
Topological Polar Surface Area	30.82
Polarizability	22.97
Ring Count	1
Rotatable Bond Count	3

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95%	<5 Days	306935-82-0		$554.00-$9,677.00$554.00$3,520.00$9,677.00