m-Methylphenylacetonitrile
Basic information
- CAS
2947-60-6- Standard SMILES
Cc1cccc(CC#N)c1- InChIKey
WOJADIOTNFDWNQ-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- m-Methylphenylacetonitrile
- IUPAC
- 2-(3-methylphenyl)acetonitrile
- English name
- 3-Methylbenzyl cyanide
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
m-MethylphenylacetonitrileNSC 20695EINECS 220-962-7DTXSID30183673RefChem:800381DTXCID70106164220-962-72947-60-63-Methylbenzyl cyanide2-(3-methylphenyl)acetonitrilem-Tolylacetonitrilem-Xylyl cyanide
Show more names
M-Tolyacetonitrile3-Tolylacetonitrile3-Methylbenzyl cyani3-TOLYLACETONITRILE 97%m-Tolylacetonitrile, 98+%
Benzeneacetonitrile, 3-methyl-m-Methylbenzyl cyanide(3-methylphenyl)acetonitrile3-Methylphenylacetonitrile2-(m-tolyl)acetonitrile3-MethylbenzylcyanideMFCD000019143-Methylbenzeneacetonitrile
Database identifiers
- CAS
2947-60-6- PubChem CID
- 76279
- DTXSID
DTXSID30183673- UNII
- VK65R23ZZK
- EC Number
- 220-962-7
- Nikkaji
- J209.078C
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
- Boiling point
- 240 · 240-241 °C(lit.)
- Density
- 1.002 g/mL · 1.002 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.52(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Specific Gravity
- 1.002 · 1.002
- Water Solubility
- INSOLUBLE
- BRN
- 1099644 · 1099644
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3
- InChIKey
- WOJADIOTNFDWNQ-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=CC(C)=C1
- CAS DataBase Reference
- 2947 · 2947-60-6(CAS DataBase Reference)
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
Warning
H302 (97.8%): 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 46 reports by companies from 6 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
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39-36/37
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
Chemistry & industry
Applications
Uses(3-Methylphenyl)acetonitrile was used as a reactant to synthesize potential non-nucleoside reverse transcriptase inhibitors (NNRTIs) against HIV. It was also used as a reactant to prepare hepatitis C virus inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
13 records
Compound notes
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