Basic information
- CAS
52427-02-8- Standard SMILES
N#CCc1cc([N+](=O)[O-])ccc1Cl- InChIKey
WJBQLIYKDHDLGW-UHFFFAOYSA-N- Molecular formula
- C8H5ClN2O2
- Average molar mass
- 196.59 g/mol
- Monoisotopic mass
- 196.00395508
Names & identifiers
- Preferred name
- (2-Chloro-5-nitrophenyl)acetonitrile
- IUPAC
- 2-(2-chloro-5-nitrophenyl)acetonitrile
- English name
- 2-(2-Chloro-5-nitrophenyl)acetonitrile
- Molecular formula
- C8H5ClN2O2
- Molecular weight
- 196.59
Names & synonyms
52427-02-8DTXSID90694255(2-chloro-5-nitrophenyl)acetonitrileRefChem:205908DTXCID306450042-(2-chloro-5-nitrophenyl)acetonitrileMFCD18393747SCHEMBL2816017WJBQLIYKDHDLGW-UHFFFAOYSA-NAKOS006318247AF-0719(2-Chloro-5-nitro-phenyl)-acetonitrile
Show more names
Benzeneacetonitrile, 2-chloro-5-nitro-
2-(2-chloro-5-nitro-phenyl)acetonitrileEN300-1967579
Database identifiers
- CAS
52427-02-8- PubChem CID
- 53396322
- DTXSID
DTXSID90694255
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Boiling point
- 359.2 · 359.2±27.0 °C(Predicted)
- Density
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers3 total
上海华思格医药科技有限公司13611612777 · [email protected]
上海复青化学科技有限公司13816107857 · [email protected]
上海圣酮生物医药有限公司15065661979 15065661979 · [email protected]
Related reactions
4 records
Compound notes
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