2,5-Dimethylbenzyl cyanide
Basic information
- CAS
16213-85-7- Standard SMILES
Cc1ccc(C)c(CC#N)c1- InChIKey
HCELORQTHSKCQL-UHFFFAOYSA-N- Molecular formula
- C10H11N
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.08914936
Names & identifiers
- Preferred name
- 2,5-Dimethylbenzyl cyanide
- IUPAC
- 2-(2,5-dimethylphenyl)acetonitrile
- English name
- 2,5-Dimethylphenylacetonitrile
- Molecular formula
- C10H11N
- Molecular weight
- 145.2
Names & synonyms
2,5-Dimethylphenylacetonitrile16213-85-72,5-Dimethylbenzyl cyanideBenzeneacetonitrile, 2,5-dimethyl-ACETONITRILE, (2,5-XYLYL)-(2,5-Xylyl)acetonitrile(2,5-Dimethylphenyl)acetonitrile2,5-DimethylbenzeneacetonitrileEINECS 240-339-3ULT00P22MNNSC 85352BRN 2084136
Show more names
2,5-Xylylacetonitrile(2,5-xylyl)-acetonitril2,5-dimethylbenzylcyanide2-(3-methylphenyl)propanenitrile2,5-Dimethylphenylacetonitrile>2-(2,5-Dimethylphenyl)acetonitrile
NSC-85352DTXSID901673133-09-00-02486 (Beilstein Handbook Reference)RefChem:444572DTXCID0089804Benzeneacetonitrile, 2,5-dimethyl-(9CI)2-(2,5-dimethylphenyl)acetonitrileMFCD00013816
Database identifiers
- CAS
16213-85-7- PubChem CID
- 27753
- DTXSID
DTXSID90167313- UNII
- ULT00P22MN
- EC Number
- 240-339-3
- Nikkaji
- J90.706E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 27 · 27-29 °C
- Boiling point
- 73 °C · 73°C 1mm
- Density
- 1.0353 · 1.0353 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- Flash point
- 73 °C/1mm · 73°C/1mm
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to lump
- color
- White to Almost white
- BRN
- 2084136 · 2084136
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- CAS DataBase Reference
- 16213 · 16213-85-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 P22MN · ULT00P22MN
- NIST Chemistry Reference
- 2 · 2,5-Dimethylbenzyl cyanide(16213-85-7)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
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+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 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. 3 (37.5%)
Safety data
- rtecs
- AM2675000
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-36/37
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H302-H312-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P280h-P304+P340-P311a-P501a
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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