3-(Cyanomethyl)benzonitrile
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Basic information
- CAS
16532-78-8- Standard SMILES
N#CCc1cccc(C#N)c1- InChIKey
OQKZSMMMKYJQJP-UHFFFAOYSA-N- Molecular formula
- C9H6N2
- Average molar mass
- 142.16 g/mol
- Monoisotopic mass
- 142.0530982
Names & identifiers
- Preferred name
- 3-(Cyanomethyl)benzonitrile
- IUPAC
- 3-(cyanomethyl)benzonitrile
- English name
- 3-Cyanophenylacetonitrile
- Molecular formula
- C9H6N2
- Molecular weight
- 142.16
Names & synonyms
3-(Cyanomethyl)benzonitrile16532-78-8DTXSID80333949RefChem:494729DTXCID20285039889-116-83-CyanophenylacetonitrileBenzeneacetonitrile, 3-cyano-3-Cyanbenzylcyanide3-CyanobenzeneacetonitrileMFCD000603013-Cyanomethylbenzonitrile
Show more names
m-Cyanophenylacetonitrile
Acetonitrile, 2-(3-cyanophenyl)-3-Cyanobenzylcyanide3-Cyanomethyl-benzonitrile3-(cyanomethyl) benzonitrile3-(Cyanomethyl)benzonitrile #SCHEMBL3063453SCHEMBL6958311RAA53278
Database identifiers
- CAS
16532-78-8- PubChem CID
- 519280
- DTXSID
DTXSID80333949- EC Number
- 889-116-8
- Nikkaji
- J344.034F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 83 · 83-84℃
- Boiling point
- 301.3 · 301.3±17.0 °C(Predicted)
- Density
- 1.12 · 1.12
- storage temp.
- 2 · 2-8°C
- Appearance
- white solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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.
GHS classification
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
6 records
Compound notes
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