methyl 3-chloro-4-cyanobenzoate

methyl 3-chloro-4-cyanobenzoate

CAS: 214759-66-7

Formula: C9H6ClNO2

SMILES: COC(=O)C1=CC(Cl)=C(C=C1)C#N

IUPAC: methyl 3-chloro-4-cyanobenzoate

InChI: InChI=1S/C9H6ClNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3

Composition: C (55.26%), H (3.09%), Cl (18.12%), N (7.16%), O (16.36%)

Molar Mass: 195.6

Atom Count: 19

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	195.0087061
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	KDNFJYKKFLHZKZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.61
Topological Polar Surface Area	50.09
Polarizability	18.52
Ring Count	1
Rotatable Bond Count	2

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