2,5-Dibromophenyl isothiocyanate

C₇H₃Br₂NSCAS 98041-67-9292.98 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃Br₂NS
Molar mass: 292.98 g/mol
Exact mass: 290.8353 Da
logP: 3.95Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

98041-67-9

SMILES

C1=CC(=C(C=C1Br)N=C=S)Br

InChIKey

JYMRVQQSUHKIST-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Br2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

Weigh it out

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

Work with 2,5-Dibromophenyl 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

1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-364 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-464 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-060 % similar 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene206559-46-854 % similar 2,4,6-Tribromophenyl isothiocyanate22134-11-853 % similar 4-Bromophenyl isothiocyanate1985-12-252 % similar 2-Bromo-4-methylphenyl isothiocyanate19241-39-550 % similar 3-Bromophenyl isothiocyanate2131-59-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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