3-Pyridineacetonitrile
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Basic information
- CAS
6443-85-2- Standard SMILES
N#CCc1cccnc1- InChIKey
OIPHWUPMXHQWLR-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.05309819
Names & identifiers
- Preferred name
- 3-Pyridineacetonitrile
- IUPAC
- 2-pyridin-3-ylacetonitrile
- English name
- 3-PYRIDYLACETONITRILE
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
6443-85-23-Pyridylacetonitrile3-Pyridineacetonitrile3-CyanomethylpyridineEINECS 229-241-1NSC 83226DTXSID10884313RefChem:505101DTXCID101023763229-241-12-(pyridin-3-yl)acetonitrilePyridine-3-acetonitrile
Show more names
3-Pyridinylacetonitrile3-PYRIDYLMETHYL CYANIDE3-Pyridylacetonitrile 98%3-Pyridineacetonitrile>
3-(Cyanomethyl)pyridine2-pyridin-3-ylacetonitrilepyridin-3-ylacetonitrile2-(3-Pyridyl)acetonitrileMFCD00006406P8Y2KM9RVYNSC-832262-(3-pyridyl)ethanenitrile
Database identifiers
- CAS
6443-85-2- PubChem CID
- 80923
- DTXSID
DTXSID10884313- UNII
- P8Y2KM9RVY
- EC Number
- 229-241-1
- Nikkaji
- J150.741I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Melting point
- 99 · 99-100 °C
- Boiling point
- 101 · 101-109 °C/1.5 mmHg (lit.)
- Density
- 1.108 g/mL · 1.108 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.529(lit.)
- Flash point
- 209 °F · 209 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- pka
- 4.17 · 4.17±0.10(Predicted)
- color
- very deep yellow
- Water Solubility
- Soluble in alcohol, ether, ketone. Insoluble in water.
- BRN
- 111292 · 111292
- InChI
- InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
- InChIKey
- OIPHWUPMXHQWLR-UHFFFAOYSA-N
- SMILES
- C1=NC=CC=C1CC#N
- CAS DataBase Reference
- 6443 · 6443-85-2(CAS DataBase Reference)
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 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (10.9%)
Safety data
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29333990
- risk_code
- 36/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridineacetonitrile: INACTIVE
Applications
Uses3-Pyridineacetonitrile is a reactant used in the preparation of 1,7-naphthyridine derivatives as phosphodiesterase-4 inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
75 records
Compound notes
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