p-Tolunitrile
Basic information
- CAS
104-85-8- Standard SMILES
Cc1ccc(C#N)cc1- InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N- Molecular formula
- C8H7N
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.05784923
Overview
P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)
Names & identifiers
- Preferred name
- p-Tolunitrile
- IUPAC
- 4-methylbenzonitrile
- English name
- p-Tolunitrile
- Molecular formula
- C8H7N
- Molecular weight
- 117.15
Names & synonyms
p-Tolunitrile4-METHYLBENZONITRILE104-85-84-Cyanotoluene4-Tolunitrilep-Cyanotoluenep-MethylbenzonitrileBenzonitrile, 4-methyl-p-Toluonitrilep-Tolylnitrilep-Tolunitrilp-Toluenenitrile
Show more names
CNTP-CYANO TOLUENEP-Tounitrilep-Tolumitrile
p-Toluic nitrile1-Methyl-4-cyanobenzene4-Methylcyanobenzene4-ToluenkarbonitrilNitril kyseliny p-toluylovep-Tolunitril [Czech]4-Toluenkarbonitril [Czech]Nitril kyseliny p-toluylove [Czech]
Database identifiers
- CAS
104-85-8- PubChem CID
- 7724
- DTXSID
DTXSID6026169- ChEMBL
CHEMBL1386404- UNII
- H20555V8NO
- EC Number
- 203-244-8
- Nikkaji
- J10.115J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density0.9805 at 86 °F (NTP, 1992) - Less dense than water; will float
Solubilityless than 1 mg/mL at 63 °F (NTP, 1992)
Flash Point185 °F (NTP, 1992)
Boiling Point423.7 °F at 760 mmHg (NTP, 1992)
Melting Point85.1 °F (NTP, 1992)
Physical Description
P-tolunitrile is a beige solid at 62.6 °F. (NTP, 1992)
Liquid
Physicochemical properties
- Melting point
- 26 · 26-28 °C(lit.)
- Boiling point
- 103 · 103-106 °C20 mm Hg(lit.)
- Density
- 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
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
This chemical does not meet GHS hazard criteria for 0.5% (1 of 207) of reports.
Danger
H315 (99%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 207 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzonitrile, 4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzonitrile, 4-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: p-toluonitrile (EC: 203-244-8)
4-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelFlammable Liquid Poison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Reactive GroupNitriles
Reactivity Profile
Nitriles, such as P-TOLUNITRILE, 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.
Chemistry & industry
Uses & manufacturing
U.S. Production2021: 88,184 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzonitrile, 4-methyl-: ACTIVE
Applications
Usesp-Tolunitrile is a reagent used in the preparation of 1H-Indazoles from imidates and nitrosobenzenes.
General DescriptionBeige solid at 62.6° F.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
91 records
Compound notes
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