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2-(chloromethyl)-5-methyl-1H-1,3-benzodiazole

2-(chloromethyl)-5-methyl-1H-1,3-benzodiazole

CAS: 80567-68-6

Formula: C9H9ClN2

SMILES: CC1=CC=C2NC(CCl)=NC2=C1

IUPAC: 2-(chloromethyl)-5-methyl-1H-1,3-benzodiazole

InChI: InChI=1S/C9H9ClN2/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)

Composition: C (59.84%), H (5.02%), Cl (19.63%), N (15.51%)

Molar Mass: 180.64

Atom Count: 21

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 180.045426
Formal Charge 0
FSP3 0.22
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 1
InChIKey CBRYYRQILDVDHH-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 49.2
Topological Polar Surface Area 28.68
Polarizability 20.06
Ring Count 2
Rotatable Bond Count 1

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