| Identification | More | [Name]
3-Methylbenzyl cyanide | [CAS]
2947-60-6 | [Synonyms]
3-METHYLBENZYL CYANIDE
3-METHYLPHENYLACETONITRILE
M-METHYLBENZYL CYANIDE
M-METHYLPHENYLACETONITRILE
M-TOLYLACETONITRILE
M-XYLYL CYANIDE
3-Tolylacetonitrile
Benzeneacetonitrile, 3-methyl-
3-Methylbenzyl cyanide~3-Methylphenylacetonitrile
M-Tolyacetonitrile
3-TOLYLACETONITRILE 97%
m-Tolylacetonitrile, 98+%
3-Methylbenzeneacetonitrile | [EINECS(EC#)]
220-962-7 | [Molecular Formula]
C9H9N | [MDL Number]
MFCD00001914 | [Molecular Weight]
131.17 | [MOL File]
2947-60-6.mol |
| Chemical Properties | Back Directory | [Appearance]
clear colorless to light yellow liquid | [Boiling point ]
240-241 °C(lit.) | [density ]
1.002 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.52(lit.)
| [Fp ]
>230 °F
| [storage temp. ]
Sealed in dry,Room Temperature | [form ]
clear liquid | [color ]
Colorless to Light orange to Yellow | [Specific Gravity]
1.002 | [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 | [InChIKey]
WOJADIOTNFDWNQ-UHFFFAOYSA-N | [SMILES]
C1(CC#N)=CC=CC(C)=C1 | [CAS DataBase Reference]
2947-60-6(CAS DataBase Reference) | [NIST Chemistry Reference]
3-Tolylacetic acid nitrile(2947-60-6) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H302+H312+H332-H315-H319-H335 | [Precautionary statements ]
P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 | [Hazard Codes ]
Xn | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
S36/37:Wear suitable protective clothing and gloves . | [RIDADR ]
UN 3276 6.1/PG 3
| [WGK Germany ]
3
| [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29269090 | [Storage Class]
6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | [Hazard Classifications]
Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
clear colorless to light yellow liquid | [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. | [Synthesis]
GENERAL METHOD: To a mixture of benzyl halide (1.0 mmol) and MY (Y: N3, SCN, OAc, CN) (2 mmol) in water (5 mL) was added -CDPU-MNPs (0.1 g). The suspension was magnetically stirred under reflux conditions for the time indicated in Table 1. The progress of the reaction was monitored by TLC (using n-hexane-ethyl acetate as eluent), and after confirming that the feedstock was completely consumed, the catalyst was adsorbed to the side wall of the reaction vessel using an external magnet. The aqueous phase was separated by decantation and extracted with ether (2 x 10 mL). The organic phases were combined and dried with anhydrous calcium chloride (CaCl2) and subsequently concentrated under vacuum to give the target product m-methylphenylacetonitrile. The residual catalyst in the reaction vessel was washed and dried and can be used directly in the next reaction. | [References]
[1] Journal of Molecular Catalysis A: Chemical, 2012, vol. 365, p. 80 - 86
[2] Applied Organometallic Chemistry, 2018, vol. 32, # 4,
[3] Applied Organometallic Chemistry, 2018, vol. 32, # 2,
[4] Catalysis Communications, 2012, vol. 18, p. 102 - 105 |
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