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
Show more names
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
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.)
- refractive index
- 1.5285 · 1.5285-1.5305
- Flash point
- 185 °F · 185 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- alcohol: very soluble
- form
- Viscous Liquid
- Specific Gravity
- 0.981 · 0.981
- color
- Clear
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 17 ºC
- Merck
- 14 · 14,9538
- BRN
- 507386 · 507386
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- Stability
- Stable. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
- InChIKey
- VCZNNAKNUVJVGX-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)C#N
- CAS DataBase Reference
- 104 · 104-85-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 20555 V8NO · H20555V8NO
- NIST Chemistry Reference
- 4 · Benzonitrile, 4-methyl-(104-85-8)
- EPA Substance Registry System
- p-Tolunitrile (104-85-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H315-H319-H317-H335
- Precautionary statements
- 501 · P501-P261-P272-P271-P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P333+P313-P304+P340+P312-P403+P233-P405
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-43-36/38
- Safety Statements
- 26 · 26-36/37-37-36
- WGK Germany
- 2 · 2
- RTECS
- 700000 · XV0700000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29269095 · 29269095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Resp · Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
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)
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
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.
Safety & protection
First Aid
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
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.
Personal Protective Equipment (PPE)
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-37-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H303-H315-H319-H317-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P261-P272-P271-P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P333+P313-P304+P340+P312-P403+P233-P405
Chemistry & industry
Uses & manufacturing
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
Suppliers50 total
Related reactions
Linked notes
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