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104-85-8

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Identification

Name
p-Tolunitrile
CAS
104-85-8
Synonyms
4-CYANOTOLUENE
4-METHYLBENZENECARBONITRILE
4-METHYLBENZONITRILE
4-methylcyanobenzene
4-TOLUNITRILE
4-Toluyl nitrile
AKOS BBS-00004251
CNT
PCT
P-CYANO TOLUENE
P-METHYLBENZONITRILE
p-Toluenenitrile
p-toluic nitrile
P-TOLUNITRILE
p-toluonitrile
P-TOLYL CYANIDE
p-Tolylnitrile
1-Methyl-4-cyanobenzene
4-methyl-benzonitril
4-Toluenkarbonitril
EINECS(EC#)
203-244-8
Molecular Formula
C8H7N
MDL Number
MFCD00001827
Molecular Weight
117.15
MOL File
104-85-8.mol

Chemical Properties

Appearance
beige solid
Melting point 
26-28 °C(lit.)

mp 
26-28 °C(lit.)

Boiling point 
103-106 °C20 mm Hg(lit.)

bp 
103-106 °C20 mm Hg(lit.)

density 
0.981 g/mL at 25 °C(lit.)

refractive index 
1.5285-1.5305
Fp 
185 °F

storage temp. 
Store below +30°C.
solubility 
alcohol: very soluble
form 
Viscous Liquid
color 
Clear
Specific Gravity
0.981
Stability:
Stable. Incompatible with strong oxidizing agents, strong bases.
Water Solubility 
<0.1 g/100 mL at 17 ºC
Merck 
14,9538
BRN 
507386
InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N
CAS DataBase Reference
104-85-8(CAS DataBase Reference)
NIST Chemistry Reference
Benzonitrile, 4-methyl-(104-85-8)
EPA Substance Registry System
104-85-8(EPA Substance)

Safety Data

Hazard Codes 
Xi
Risk Statements 
R36/37/38:Irritating to eyes, respiratory system and skin .
R43:May cause sensitization by skin contact.
R36/38:Irritating to eyes and skin .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves .
S37:Wear suitable gloves .
S36:Wear suitable protective clothing .
WGK Germany 
2

RTECS 
XV0700000

Hazard Note 
Irritant
TSCA 
Yes
HS Code 
29269095

Raw materials And Preparation Products

Hazard Information

General Description
Beige solid at 62.6° F.
Reactivity Profile
Nitriles, such as P-TOLUNITRILE(104-85-8), may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.
Air & Water Reactions
Insoluble in water.
Fire Hazard
This chemical is combustible.
Chemical Properties
beige solid
Uses
p-?Tolunitrile is a reagent used in the preparation of 1H-Indazoles from imidates and nitrosobenzenes.
Synthesis Reference(s)
Synthetic Communications, 15, p. 1299, 1985 DOI: 10.1080/00397918508077278
Tetrahedron Letters, 27, p. 1925, 1986 DOI: 10.1016/S0040-4039(00)84413-5
Purification Methods
Melt the nitrile, dry it with MgSO4, fractionally crystallise it from its melt, then fractionally distil it under reduced pressure in a 6-in spinning band column. [Brown J Am Chem Soc 81 3232 1959.] It can also be crystallised from *benzene/pet ether (b 40-60o). [Beilstein 9 H 489, 9 I 194, 9 II 330, 9 III 2348, 9 IV 1738.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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