4-Bromo-5-chloro-2-methylphenylisothiocyanate
Basic information
- CAS
886501-19-5- Standard SMILES
Cc1cc(Br)c(Cl)cc1N=C=S- InChIKey
KWMYSOAUHVIFPE-UHFFFAOYSA-N- Molecular formula
- C8H5BrClNS
- Average molar mass
- 262.55 g/mol
- Monoisotopic mass
- 260.90146
Names & identifiers
- Preferred name
- 4-Bromo-5-chloro-2-methylphenylisothiocyanate
- IUPAC
- 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene
- English name
- 4-Bromo-5-chloro-2-methylphenyl isothiocyanate
- Molecular formula
- C8H5BrClNS
- Molecular weight
- 262.55
Names & synonyms
4-Bromo-5-chloro-2-methylphenylisothiocyanate886501-19-51-bromo-2-chloro-4-isothiocyanato-5-methylbenzene4-bromo-5-chloro-2-methylphenyl isothiocyanateDTXSID90428375MFCD07782185SY063990F0246571-bromo-2-chloro-4-isothiocyanato-5-methyl-benzene
Database identifiers
- CAS
886501-19-5- PubChem CID
- 7183296
- DTXSID
DTXSID90428375
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- RIDADR
- 2923 · UN2923
- HazardClass
- 8 · 8, 6.1
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN2923
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 8, 6.1
- Hazard statements
- H315-H319
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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