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HomeProduct name list3-Methylbenzyl cyanide

3-Methylbenzyl cyanide

Synonym(s):3-Methylphenylacetonitrile

  • CAS NO.:2947-60-6
  • Empirical Formula: C9H9N
  • Molecular Weight: 131.17
  • MDL number: MFCD00001914
  • EINECS: 220-962-7
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2023-08-11 17:12:07
3-Methylbenzyl cyanide Structural

What is 3-Methylbenzyl cyanide?

Chemical properties

clear colorless to light yellow liquid

The Uses of 3-Methylbenzyl cyanide

(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.

Properties of 3-Methylbenzyl cyanide

Boiling point: 240-241 °C(lit.)
Density  1.002 g/mL at 25 °C(lit.)
refractive index  n20/D 1.52(lit.)
Flash point: >230 °F
storage temp.  Sealed in dry,Room Temperature
form  clear liquid
Specific Gravity 1.002
color  Colorless to Light orange to Yellow
Water Solubility  INSOLUBLE
BRN  1099644
Exposure limits 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
CAS DataBase Reference 2947-60-6(CAS DataBase Reference)
NIST Chemistry Reference 3-Tolylacetic acid nitrile(2947-60-6)

Safety information for 3-Methylbenzyl cyanide

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 3-Methylbenzyl cyanide

InChIKey WOJADIOTNFDWNQ-UHFFFAOYSA-N
SMILES C1(CC#N)=CC=CC(C)=C1

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