3-Oxo-2,3-diphenyl-propionitrile
Basic information
- CAS
5415-07-6- Standard SMILES
N#CC(C(=O)c1ccccc1)c1ccccc1- InChIKey
JATZBKSNYZHCOC-UHFFFAOYSA-N- Molecular formula
- C15H11NO
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.08406397
Names & identifiers
- Preferred name
- 3-Oxo-2,3-diphenyl-propionitrile
- IUPAC
- 3-oxo-2,3-diphenylpropanenitrile
- English name
- 3-Oxo-2,3-diphenylpropanenitrile
- Molecular formula
- C15H11NO
- Molecular weight
- 221.25
Names & synonyms
3-oxo-2,3-diphenyl-propionitrilebeta-Oxo-alpha-phenylbenzenepropanenitrileRefChem:504651684-309-13-oxo-2,3-diphenylpropanenitrile5415-07-6BenzoylphenylacetonitrileACETONITRILE, BENZOYLPHENYL-b-Oxo-a-phenyl-benzenepropanenitrileMFCD00193641.alpha.-CyanodeoxybenzoinWLN: NC1R XO1R
Show more names
α-Benzoylphenylacetonitrileα-Phenyl-β-oxobenzenepropanenitrileBenzenepropanenitrile, β-oxo-α-phenyl-
.alpha.-Benzoylbenzyl cyanide.alpha.-Benzoylphenylacetonitrilealpha-CyanodeoxybenzoinBenzenepropanenitrile, .beta.-oxo-.alpha.-phenyl-NSC 11189alpha-Benzoylbenzyl cyanidealpha-benzoylphenylacetonitrilealpha-Cyanobenzyl phenyl ketone
Database identifiers
- CAS
5415-07-6- PubChem CID
- 21522
- EC Number
- 684-309-1
- Nikkaji
- J54.996G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Boiling point
- 362.31 °C · 362.31°C (rough estimate)
- Density
- 1.0966 · 1.0966 (rough estimate)
- refractive index
- 1.6283 · 1.6283 (estimate)
- storage temp.
- Store at Room Tem.
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H301
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
- Toxicity
- 125 mg/kg · LDLo ipr-mus: 125 mg/kg CBCCT* 6,51,54
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Toxicity
- LDLo ipr-mus: 125 mg/kg CBCCT* 6,51,54
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H319-H301
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…