1-chloro-2-isocyanato-3,5-dimethylbenzene

1-chloro-2-isocyanato-3,5-dimethylbenzene

CAS: 124421-12-1

Formula: C9H8ClNO

SMILES: CC1=CC(C)=C(N=C=O)C(Cl)=C1

IUPAC: 1-chloro-2-isocyanato-3,5-dimethylbenzene

InChI: InChI=1S/C9H8ClNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3

Composition: C (59.52%), H (4.44%), Cl (19.52%), N (7.71%), O (8.81%)

Molar Mass: 181.62

Atom Count: 20

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	181.0294416
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	GRPKAFNBYGDGCX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.02
Topological Polar Surface Area	29.43
Polarizability	18.07
Ring Count	1
Rotatable Bond Count	1

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