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4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene

4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene

CAS: 238742-91-1

Formula: C8H3BrF3NOS

SMILES: FC(F)(F)OC1=CC(Br)=CC=C1N=C=S

IUPAC: 4-bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene

InChI: InChI=1S/C8H3BrF3NOS/c9-5-1-2-6(13-4-15)7(3-5)14-8(10,11)12/h1-3H

Composition: C (32.24%), H (1.01%), Br (26.81%), F (19.12%), N (4.70%), O (5.37%), S (10.76%)

Molar Mass: 298.08

Atom Count: 18

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 296.907082
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey VXHDHMUZXWITDG-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 53.81
Topological Polar Surface Area 21.59
Polarizability 21.01
Ring Count 1
Rotatable Bond Count 3

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