methyl 3-isothiocyanatobenzoate

methyl 3-isothiocyanatobenzoate

CAS: 3125-66-4

Formula: C9H7NO2S

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

IUPAC: methyl 3-isothiocyanatobenzoate

InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3

Composition: C (55.95%), H (3.65%), N (7.25%), O (16.56%), S (16.59%)

Molar Mass: 193.22

Atom Count: 20

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	193.019749643
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	NQXFZEJJHPUMMF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.15
Topological Polar Surface Area	38.66
Polarizability	20.44
Ring Count	1
Rotatable Bond Count	3

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<7 Days	3125-66-4		$201.83-$526.82$201.83$280.49$526.82