2-Chloro-3-(4-nitrophenyl)propanenitrile
Basic information
- CAS
17849-31-9- Standard SMILES
N#CC(Cl)Cc1ccc([N+](=O)[O-])cc1- InChIKey
MZPNWHGZPIHRNC-UHFFFAOYSA-N- Molecular formula
- C9H7ClN2O2
- Average molar mass
- 210.62 g/mol
- Monoisotopic mass
- 210.0196052
Names & identifiers
- Preferred name
- 2-Chloro-3-(4-nitrophenyl)propanenitrile
- IUPAC
- 2-chloro-3-(4-nitrophenyl)propanenitrile
- English name
- alpha-chloro-p-nitro-hydrocinnamonitril
- Molecular formula
- C9H7ClN2O2
- Molecular weight
- 210.62
Names & synonyms
2-chloro-3-(4-nitrophenyl)propanenitrileDTXSID40939087RefChem:468627DTXCID101367597634-024-317849-31-9MFCD00094457alpha-chloro-p-nitro-hydrocinnamonitrilBenzenepropanenitrile, alpha-chloro-4-nitro-BRN 1963899alpha-Chloro-p-nitrohydrocinnamonitrileHydrocinnamonitrile, alpha-chloro-p-nitro-
Show more names
ALPHA-CHLORO-4-NITROHYDROCINNAMONITRILEBenzenepropanenitrile, α-chloro-4-nitro-
4-09-00-01776 (Beilstein Handbook Reference)SCHEMBL3126907STK803581AKOS001074355AKOS016244935CS-0219556EU-0002058ST50076872
Database identifiers
- CAS
17849-31-9- PubChem CID
- 64831
- DTXSID
DTXSID40939087- EC Number
- 634-024-3
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 111 · 111-112 °C
- Boiling point
- 391.1 · 391.1±27.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
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
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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