1-chloro-3-isocyanato-2-methylbenzene

1-chloro-3-isocyanato-2-methylbenzene

CAS: 40397-90-8

Formula: C8H6ClNO

SMILES: CC1=C(Cl)C=CC=C1N=C=O

IUPAC: 1-chloro-3-isocyanato-2-methylbenzene

InChI: InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3

Composition: C (57.33%), H (3.61%), Cl (21.15%), N (8.36%), O (9.55%)

Molar Mass: 167.59

Atom Count: 17

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	167.0137915
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	NGQMCUWZGVMILT-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	44.98
Topological Polar Surface Area	29.43
Polarizability	16.29
Ring Count	1
Rotatable Bond Count	1

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