Basic information
- CAS
13312-80-6- Standard SMILES
N#CC(O)c1ccc([N+](=O)[O-])cc1- InChIKey
OVXMNRYLZWZZFE-UHFFFAOYSA-N- Molecular formula
- C8H6N2O3
- Average molar mass
- 178.14 g/mol
- Monoisotopic mass
- 178.03784206
Names & identifiers
- Preferred name
- 2-Hydroxy-2-(4-nitrophenyl)acetonitrile
- IUPAC
- 2-hydroxy-2-(4-nitrophenyl)acetonitrile
- English name
- 2-hydroxy-2-(4-nitrophenyl)acetonitrile
- Molecular formula
- C8H6N2O3
- Molecular weight
- 178.14484
Names & synonyms
2-hydroxy-2-(4-nitrophenyl)acetonitrile13312-80-6DTXSID40306235RefChem:261605DTXCID30257363Benzeneacetonitrile, alpha-hydroxy-4-nitro-Hydroxy(4-nitrophenyl)acetonitrileNSC174716SCHEMBL2162514NSC-174716CS-0265671EN300-99892
Show more names
Benzeneacetonitrile, α-hydroxy-4-nitro-
G59005
Database identifiers
- CAS
13312-80-6- PubChem CID
- 300352
- DTXSID
DTXSID40306235- Nikkaji
- J1.254.991A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 109 · 109-110 °C
- Boiling point
- 398.9 · 398.9±32.0 °C(Predicted)
- Density
- 1.416 · 1.416±0.06 g/cm3(Predicted)
- pka
- 9.75 · 9.75±0.20(Predicted)
- 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
Suppliers3 total
河北朵放科技有限公司13127301785 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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