Basic information
- CAS
825638-00-4- Standard SMILES
Cc1ccccc1-c1cc(Cl)ncc1C#N- InChIKey
JBOJBRDWKDVJOL-UHFFFAOYSA-N- Molecular formula
- C13H9ClN2
- Average molar mass
- 228.67 g/mol
- Monoisotopic mass
- 228.04542597
Names & identifiers
- Preferred name
- 6-Chloro-4-(o-tolyl)nicotinonitrile
- IUPAC
- 6-chloro-4-(2-methylphenyl)pyridine-3-carbonitrile
- English name
- 6-Chloro-4-(o-tolyl)nicotinonitrile
- Molecular formula
- C13H9ClN2
- Molecular weight
- 228.68
Names & synonyms
6-Chloro-4-(o-tolyl)nicotinonitrile825638-00-46-chloro-4-(2-methylphenyl)pyridine-3-carbonitrile6-chloro-4-o-tolyl-nicotinonitrileSCHEMBL5555501DTXSID40463756JBOJBRDWKDVJOL-UHFFFAOYSA-NMFCD20488970SY3594076-Chloro-4-(2-methylphenyl)-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 6-chloro-4-(2-methylphenyl)-
Database identifiers
- CAS
825638-00-4- PubChem CID
- 11368183
- DTXSID
DTXSID40463756
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
上海书亚医药科技有限公司400-685-9117 · [email protected]
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
4 records
Compound notes
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