Basic information
- CAS
40394-87-4- Standard SMILES
N#CCCC(=O)c1ccc(Cl)cc1- InChIKey
UJXMMEVNYHPAPU-UHFFFAOYSA-N- Molecular formula
- C10H8ClNO
- Average molar mass
- 193.63 g/mol
- Monoisotopic mass
- 193.0294416
Names & identifiers
- Preferred name
- 4-(4-Chlorophenyl)-4-oxobutanenitrile
- IUPAC
- 4-(4-chlorophenyl)-4-oxobutanenitrile
- English name
- 4-(4-CHLOROPHENYL)-4-OXOBUTANENITRILE
- Molecular formula
- C10H8ClNO
- Molecular weight
- 193.63
Names & synonyms
4-(4-Chlorophenyl)-4-oxobutanenitrile40394-87-4DTXSID40343089RefChem:287956DTXCID00294169846-862-94-(4-Chlorophenyl)-4-oxobutyronitrileMFCD01567073SCHEMBL10489592QBA39487AKOS0096260014-(4-chlorophenyl)-4-oxo-butanenitrile
Show more names
SALOR-INT L481963-1EABenzenebutanenitrile, 4-chloro-γ-oxo-JR-8483, 4-(4-Chlorophenyl)-4-oxobutanenitrile, 97%
4-(4-chlorophenyl)-4-oxo-butyronitrile4-(4-Chlorophenyl)-4-oxobutanenitrile #Butanenitrile, 4-(4-chlorophenyl)-4-oxo-CS-0233977EN300-137536G288706X-0945F203732
Database identifiers
- CAS
40394-87-4- PubChem CID
- 587352
- DTXSID
DTXSID40343089- EC Number
- 846-862-9
- Nikkaji
- J920.723F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 72.4 °C · 72.4 °C
- Boiling point
- 375.7 · 375.7±22.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- form
- solid
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 36/37
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers2 total
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
3 records
Compound notes
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