Benzeneacetonitrile, alpha-acetyl-4-chloro-
Basic information
- CAS
5219-07-8- Standard SMILES
CC(=O)C(C#N)c1ccc(Cl)cc1- InChIKey
IPBZEJZUAZXNOS-UHFFFAOYSA-N- Molecular formula
- C10H8ClNO
- Average molar mass
- 193.63 g/mol
- Monoisotopic mass
- 193.0294416
Names & identifiers
- Preferred name
- Benzeneacetonitrile, alpha-acetyl-4-chloro-
- IUPAC
- 2-(4-chlorophenyl)-3-oxobutanenitrile
- English name
- 2-(4-Chloro-phenyl)-3-oxo-butyronitrile
- Molecular formula
- C10H8ClNO
- Molecular weight
- 193.63
Names & synonyms
5219-07-8USAF EL-432-(4-Chlorophenyl)-3-oxobutyronitrileBRN 07446792-(4-Chloro-phenyl)-3-oxo-butyronitrileBenzeneacetonitrile, alpha-acetyl-4-chloro-H823RV67E7ACETOACETONITRILE, 2-(p-CHLOROPHENYL)-EINECS 226-012-8alpha-(p-Chlorophenyl)acetoacetonitrilealpha-Acetyl-4-chlorobenzeneacetonitrilep-Chlorophenylacetoacetonitrile
Show more names
2-(p-chlorophenyl)-acetoacetonitrila-Acetyl-4-chlorobenzeneacetonitrileα-Acetyl-4-chlorobenzeneacetonitrilealpha-p-chlorophenylacetoacetonitrile2-(4-CHLOROPHENYL)-3-OXOBUTANENITRILEBenzeneacetonitrile, α-acetyl-4-chloro-Benzeneacetonitrile, a-acetyl-4-chloro-alpha-acetyl-4-chloro-benzeneacetonitril
Benzeneacetonitrile, .alpha.-acetyl-4-chloro-DTXSID908841394-10-00-02777 (Beilstein Handbook Reference)RefChem:562971DTXCID101023606I+--Acetyl-4-chlorobenzeneacetonitrileBenzeneacetonitrile, I+--acetyl-4-chloro-226-012-8
Database identifiers
- CAS
5219-07-8- PubChem CID
- 21280
- DTXSID
DTXSID90884139- UNII
- H823RV67E7
- EC Number
- 226-012-8
- Nikkaji
- J297.944F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- form
- solid
- InChI
- 1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
- InChIKey
- IPBZEJZUAZXNOS-UHFFFAOYSA-N
- SMILES
- N#CC(C1=CC=C(Cl)C=C1)C(C)=O
- FDA UNII
- 823 RV67E7 · H823RV67E7
- EPA Substance Registry System
- -4 · Benzeneacetonitrile, .alpha.-acetyl-4-chloro- (5219-07-8)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H312-H332-H302-H335
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
- Risk Statements
- 36 · 36
- Safety Statements
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
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2926907090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H315-H312-H332-H302-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, .alpha.-acetyl-4-chloro-: INACTIVE
Suppliers
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Compound notes
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