1,2,4-Trichloro-5-isothiocyanatobenzene
Properties
- Molecular formula
- C7H2Cl3NS
- Molar mass
- 238.51 g/mol
- Exact mass
- 236.8974 Da
- Melting point
- 47–49 °C
- Boiling point
- 280 °C
- logP
- 4.38Crippen estimate
- Polar surface area
- 12.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H312 Harmful in contact with skin97.7% of notifiers
- H315 Causes skin irritation90.9% of notifiers
- H317 May cause an allergic skin reaction88.6% of notifiers
- H318 Causes serious eye damage88.6% of notifiers
- H332 Harmful if inhaled97.7% of notifiers
- H335 May cause respiratory irritation90.9% of notifiers
- H413 May cause long lasting harmful effects to aquatic life88.6% of notifiers
Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
23165-46-0SMILES
S=C=Nc1cc(Cl)c(Cl)cc1ClInChIKey
PJLRSYLEFZNICX-UHFFFAOYSA-NInChI
InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Benzene, 1,2,4-trichloro-5-isothiocyanato-
- Isothiocyanic acid, 2,4,5-trichlorophenyl ester
- 2,4,5-Trichlorophenyl isothiocyanate
Work with 1,2,4-Trichloro-5-isothiocyanatobenzene
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2-Chlorophenyl isothiocyanate2740-81-061 % similar
2,5-Dichlorophenyl isothiocyanate3386-42-360 % similar
2,4-Dichlorophenyl isothiocyanate6590-96-160 % similar
2,3-Dichlorophenyl isothiocyanate6590-97-257 % similar
2,3,5,6-Tetrachlorophenyl isothiocyanate22133-95-555 % similar
2,6-Dichlorophenyl isothiocyanate6590-95-054 % similar
1,2-Dichloro-4-isothiocyanatobenzene6590-94-953 % similar
3-Chloro-o-tolyl isothiocyanate19241-35-153 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.