Basic information
- Standard SMILES
N#CCC(=O)c1ccccc1- InChIKey
ZJRCIQAMTAINCB-UHFFFAOYSA-N- Molecular formula
- C9H7NO
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.05276384
Overview
Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It is functionally related to a benzoic acid.
Names & identifiers
- Preferred name
- Benzoylacetonitrile
- IUPAC
- 3-oxo-3-phenylpropanenitrile
- English name
- Benzoylacetonitrile
- Molecular formula
- C9H7NO
- Molecular weight
- 145.16
Names & synonyms
Benzoylacetonitrile614-16-43-Oxo-3-phenylpropanenitrile2-CyanoacetophenonePhenacyl cyanideCyanomethyl phenyl ketoneAcetonitrile, benzoyl-Cyanoacetophenone3-Phenyl-3-ketopropionitrile2-Cyanoacetyl phenonealpha-CyanoacetophenoneAcetophenone, 2-cyano-
Show more names
NSC 4713AKOS 92208AKOS B029579AKOS BB-9543enzoylacetonitrilei-cyanoacetophenone
Benzenepropanenitrile, beta-oxo-omega-Cyanoacetophenonebeta-oxobenzenepropanenitrileNSC-4713AFI9JB57H3Hydrocinnamonitrile, beta-oxo-DTXSID7060629CHEBI:51855
Database identifiers
- CAS
614-16-4- PubChem CID
- 64799
- DTXSID
DTXSID7060629- ChEMBL
CHEMBL3251047- ChEBI
CHEBI:51855- UNII
- AFI9JB57H3
- EC Number
- 210-369-1
- Nikkaji
- J7.023H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 82 · 82-83 °C (lit.)
- Boiling point
- 160 °C/10 · 160 °C/10 mmHg (lit.)
- Density
- 1.1555 · 1.1555 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- Flash point
- 159 · 159-160°C/10mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 7.78 · 7.78±0.10(Predicted)
- color
- Yellow to Dark Beige
- Water Solubility
- slightly soluble
- BRN
- 386745 · 386745
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
- InChIKey
- ZJRCIQAMTAINCB-UHFFFAOYSA-N
- SMILES
- O=C(CC#N)c1ccccc1
- CAS DataBase Reference
- 614 · 614-16-4(CAS DataBase Reference)
- FDA UNII
- 9 JB57H3 · AFI9JB57H3
- NIST Chemistry Reference
- «alpha»-Cyanoacetophenone(614-16-4)
- EPA Substance Registry System
- Benzenepropanenitrile, .beta.-oxo- (614-16-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-36/37/39-22
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36-36/37/39-22
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenepropanenitrile, .beta.-oxo-: ACTIVE
Applications
UsesBenzoylacetonitrile is used to produce 2-benzoyl-3-furan-2-yl-acrylonitrile. It is also used in the synthesis of substituted naphtho[1,8-bc]pyrans and as building block in the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics. It is an active methylene compound, useful in heterocyclic synthesis, e.g. polyfunctional pyridines and pyrimidines.
UsesBenzoylacetonitrile can be used as a building block for the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It is functionally related to a benzoic acid.
Related reactions
107 records
Linked notes
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