2,4,6-Tribromophenyl isothiocyanate

C7H2Br3NSCAS 22134-11-8371.87 g/mol

Open in Covalent MOL file
BrNSBrBr
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H2Br3NS
Molar mass
371.87 g/mol
Exact mass
368.7458 Da
logP
4.71Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
22134-11-8
SMILES
C1=C(C=C(C(=C1Br)N=C=S)Br)Br
InChIKey
ACYYDRJUIUJDCG-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Br3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2,4,6-Tribromophenyl isothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-2,6-dimethylphenyl isothiocyanate32265-82-060 % similar 2,5-Dibromophenyl isothiocyanate98041-67-953 % similar 4-Bromophenyl isothiocyanate1985-12-247 % similar 3-Bromophenyl isothiocyanate2131-59-145 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-045 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-042 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-342 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook