p-Tolunitrile

HCID 7724CAS 104-85-8

Basic information

Standard SMILES
Cc1ccc(C#N)cc1
InChIKey
VCZNNAKNUVJVGX-UHFFFAOYSA-N
Molecular formula
C8H7N
Average molar mass
117.15 g/mol
Monoisotopic mass
117.05784922

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-MethylbenzonitrileBenzonitrile, 4-methyl-p-Cyanotoluenep-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

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)

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.)
refractive index
1.5285 · 1.5285-1.5305
Flash point
185 °F · 185 °F
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 3 items

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)

Status: Active Update: 23-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16371

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 · 1 item

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.

Safety & protection

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
2
tsca
TSCA listed
rtecs
XV0700000
hs_code
29269095
risk_code
36/37/38-43-36/38

Chemistry & industry

Uses & manufacturing

U.S. Production2021: 88,184 lb
Industry UsesIntermediate
General Manufacturing Information · 2 items

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.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

91 records

Linked notes

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