Basic information
- CAS
22364-68-7- Standard SMILES
Cc1ccccc1CC#N- InChIKey
WMGVPDQNPUQRND-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- 2-(o-Tolyl)acetonitrile
- IUPAC
- 2-(2-methylphenyl)acetonitrile
- English name
- 2-Methylbenzyl cyanide
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
2-Methylbenzyl cyanide22364-68-72-(o-Tolyl)acetonitrileo-Tolylacetonitrile2-Methylphenylacetonitrileo-MethylphenylacetonitrileBenzeneacetonitrile, 2-methyl-ACETONITRILE, o-TOLYL-2-Methylbenzeneacetonitrileo-MethylbenzylcyanideEINECS 244-937-5NSC 75859
Show more names
O-XYLYL CYANIDETolylacetonitrile(2-METHYLPHENYL)ACETONITRILE2-Tolylacetonitrileo-tolyl-acetonitril-Methylbenzylcyanide2-Methylbenzyl cyani2-tolylmethylnitrile
BRN 0907182P36Y8LY38YAI3-33244NSC-75859O-METHYLBENZYL NITRILEDTXSID801768984-09-00-01791 (Beilstein Handbook Reference)RefChem:461603
Database identifiers
- CAS
22364-68-7- PubChem CID
- 31155
- DTXSID
DTXSID80176898- ChEBI
CHEBI:27982- UNII
- P36Y8LY38Y
- EC Number
- 244-937-5
- Nikkaji
- J55.009D
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 142 · 142-143 °C
- Boiling point
- 244 · 244-250 °C
- Density
- 1.056 g/mL · 1.056 g/mL at 25 °C(lit.)
- refractive index
- 1.5264 · 1.5264-1.5284
- Flash point
- 110 °C · >110°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.056 · 1.056
- Water Solubility
- Slightly soluble in water. Soluble in benzene, ethyl ether, ethanol.
- BRN
- 907182 · 907182
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- LogP
- 1.91 · 1.910 (est)
- CAS DataBase Reference
- 22364 · 22364-68-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)；Acute Tox. 4 (95.7%)；Skin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；Acute Tox. 4 (95.7%)；STOT SE 3 (95.7%)
Safety data
- rtecs
- AM2290000
- ridadr
- 3439
- hs_code
- 29269090
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02089,
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
Chemistry & industry
Applications
Useso-Tolylacetonitrile is used as an important raw material and intermediate in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an organic and chemical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
17 records
Compound notes
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