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3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile hydrochloride

3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile hydrochloride

CAS: 2089319-22-0

Formula: C9H9ClN2O

SMILES: Cl.N#CC1=CC=C2NCCOC2=C1

IUPAC: 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile hydrochloride

InChI: InChI=1S/C9H8N2O.ClH/c10-6-7-1-2-8-9(5-7)12-4-3-11-8;/h1-2,5,11H,3-4H2;1H

Composition: C (54.97%), H (4.61%), Cl (18.03%), N (14.25%), O (8.14%)

Molar Mass: 196.63

Atom Count: 22

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 196.0403406
Formal Charge 0
FSP3 0.22
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey WFHHFUXVPRCTBE-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 46.47
Topological Polar Surface Area 45.05
Polarizability 16.93
Ring Count 2
Rotatable Bond Count 0

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Purity LeadTime CAS PacketSize UnitPrice
97% <2 Days 2089319-22-0 $179.40-$4,597.70$179.40$243.80$373.75$631.35$1,147.70$4,597.70
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