2,4,6-Trimethylphenylacetonitrile (HCID 520698)

Names & identifiers

Preferred name: 2,4,6-Trimethylphenylacetonitrile
IUPAC: 2-(2,4,6-trimethylphenyl)acetonitrile
English name: 2,4,6-Trimethylphenylacetonitrile
Molecular formula: C11H13N
Molecular weight: 159.23

Names & synonyms

34688-71-62,4,6-TrimethylphenylacetonitrileBenzeneacetonitrile, 2,4,6-trimethyl-2,4,6-TrimethylbenzeneacetonitrileEINECS 252-151-9AI3-11207DTXSID20188238RefChem:442972DTXCID50110729252-151-92-MesitylacetonitrileMesitylacetonitrile

Show more names

Mesitylacetonitrile,98%2,4,6-TRIMETHYL BENZYL CYANIDE2,4,6-Trimethylbenzylcyanide,90%2-(2,4-dimethylphenyl)propanenitrile

2-(2,4,6-trimethylphenyl)acetonitrile2,4,6-Trimethylbenzyl cyanideMFCD00013815(2,4,6-Trimethylphenyl)acetonitrile2-(2,4,6-trimethylphenyl)ethanenitrileMesitylacetonitrile #S8V25LW8YPSCHEMBL1022724

Database identifiers

CAS: 34688-71-6
PubChem CID: 520698
DTXSID: DTXSID20188238
UNII: S8V25LW8YP
EC Number: 252-151-9
Nikkaji: J250.951B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 76 · 76-80 °C(lit.)
Boiling point: 120 °C · 120 °C (1 mmHg)
Density: 1.0293 · 1.0293 (rough estimate)
refractive index: 1.5466 · 1.5466 (estimate)
Flash point: 120 °C/1mm · 120°C/1mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
BRN: 1942677 · 1942677
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
InChI: 1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N
SMILES: Cc1cc(C)c(CC#N)c(C)c1
CAS DataBase Reference: 34688 · 34688-71-6(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,4,6-Trimethylbenzyl cyanide(34688-71-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-26-36
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269095
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 3 items

Uses2-Mesitylacetonitrile, is an organic building block used in the synthesis of more complex compounds, such as Spiromesifen Metabolite (M225645). It can also be used in the novel synthetic route for the Anti-HIV Drug MC-1220 and its analogues.

Uses2,4,6-Trimethylphenylacetonitrile (Mesitylacetonitrile) may be used in the preparation of 2,4,6-trimethyl-,9-phenethylamine hydrochloride. It may also be employed in the synthesis of the following compounds:ethyl mesitylacetateα-mesitylacetoacetonitrilemesitylacetoneβ-hydroxy-a-mesitylacrylonitrileα-mesitylpropionic acidα-mesityl-8-phenylpropionitrile

General Description2,4,6-Trimethylphenylacetonitrile is formed as an intermediate during the synthesis of mesitylacetic acid.