Basic information
- CAS
2118429-55-1- Standard SMILES
N#Cc1c(Cl)nc(Cl)nc1-c1ccc(Br)cc1- InChIKey
OUNJAYRBQPYFDW-UHFFFAOYSA-N- Molecular formula
- C11H4BrCl2N3
- Average molar mass
- 328.98 g/mol
- Monoisotopic mass
- 326.89657
Names & identifiers
- Preferred name
- 4-(4-Bromophenyl)-2,6-dichloropyrimidine-5-carbonitrile
- IUPAC
- 4-(4-bromophenyl)-2,6-dichloropyrimidine-5-carbonitrile
Names & synonyms
4-(4-Bromophenyl)-2,6-dichloropyrimidine-5-carbonitrile2118429-55-1RefChem:513927823-080-6TJD42955G42208EN300-1704587Z2511802102
Database identifiers
- CAS
2118429-55-1- PubChem CID
- 129453075
- EC Number
- 823-080-6
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 49.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 311
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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