CAS 7391-28-8 3-(4-Methylphenyl)-3-oxopropanenitrile (HCID 522513)

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Basic information

CAS: 7391-28-8
Standard SMILES: Cc1ccc(C(=O)CC#N)cc1
InChIKey: AIECDYDQPCANJK-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 3-(4-Methylphenyl)-3-oxopropanenitrile
IUPAC: 3-(4-methylphenyl)-3-oxopropanenitrile
English name: 4-Methylbenzoylacetonitrile
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

3-(4-Methylphenyl)-3-oxopropanenitrileRefChem:493316677-814-34-Methylbenzoylacetonitrile7391-28-83-Oxo-3-(p-tolyl)propanenitrile4-ToluoylacetonitrileMFCD000678953-oxo-3-p-tolylpropanenitrile3-oxo-3-(4-methylphenyl)propanenitrile4-Toluoylacetonitrile, 97%SCHEMBL135383

Show more names

AKOS BB-9546BUTTPARK 62\04-21TIMTEC-BB SBB005351P-TOLUOYLACETONITRILE4-Toluoylacetonitrile 97%3-OXO-3-P-TOLYLPROPIONITRILE4-Methylbenzoylacetonitrile,99%

3-oxo-3-(p-tolyl)-propionitrileSTL196554AS-60624W18726Z3170420803-(4-Methylphenyl)-3-oxopropionitrileMaybridge1_004714A9510

Database identifiers

CAS: 7391-28-8
PubChem CID: 522513
DTXSID: DTXSID60334974
EC Number: 677-814-3
Nikkaji: J1.275.199K

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 105 · 105-108 °C (lit.)
Boiling point: 284.68 °C · 284.68°C (rough estimate)
Density: 1.1202 · 1.1202 (rough estimate)
refractive index: 1.613 · 1.6130 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 8.09 · 8.09±0.10(Predicted)
form: Needle-Like Powder
color: Light beige
BRN: 742923 · 742923
InChI: 1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey: AIECDYDQPCANJK-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)C(=O)CC#N
CAS DataBase Reference: 7391 · 7391-28-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

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 6 reports by companies from 3 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

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 3276
hs_code: 29269095
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302
Precautionary statements: P280f

Chemistry & industry

Applications

Uses4-Toluoylacetonitrile (Tol-4) may be used to synthesize (nitrido)(nitrile-enolato) complex, trans-[Mo(N)(NCCHCOTol-4)(dppe)2], where dppe = Ph2PCH2CH2PPh2.