4-bromo-1-isocyanato-2-(trifluoromethyl)benzene

4-bromo-1-isocyanato-2-(trifluoromethyl)benzene

CAS: 186589-12-8

Formula: C8H3BrF3NO

SMILES: FC(F)(F)C1=C(C=CC(Br)=C1)N=C=O

IUPAC: 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene

InChI: InChI=1S/C8H3BrF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H

Composition: C (36.12%), H (1.14%), Br (30.04%), F (21.43%), N (5.27%), O (6.01%)

Molar Mass: 266.017

Atom Count: 17

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	264.935011
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	UZFHKVBCBXPKKE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.73
Topological Polar Surface Area	29.43
Polarizability	17.16
Ring Count	1
Rotatable Bond Count	2

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