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methyl 3-chloro-5-cyanobenzoate

methyl 3-chloro-5-cyanobenzoate

CAS: 327056-72-4

Formula: C9H6ClNO2

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

IUPAC: methyl 3-chloro-5-cyanobenzoate

InChI: InChI=1S/C9H6ClNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/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 JCOFSHLLQXPNDX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 48.61
Topological Polar Surface Area 50.09
Polarizability 18.5
Ring Count 1
Rotatable Bond Count 2

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