3-Tolunitrile

HCID 12104

Basic information

CAS
620-22-4
Standard SMILES
Cc1cccc(C#N)c1
InChIKey
BOHCMQZJWOGWTA-UHFFFAOYSA-N
Molecular formula
C8H7N
Average molar mass
117.15 g/mol
Monoisotopic mass
117.05784922

Overview

M-tolunitrile is a clear, yellow liquid. (NTP, 1992)

Names & identifiers

Preferred name
3-Tolunitrile
IUPAC
3-methylbenzonitrile
English name
m-Tolunitrile
Molecular formula
C8H7N
Molecular weight
117.15

Names & synonyms

m-Tolunitrile3-METHYLBENZONITRILE620-22-4m-Cyanotoluene3-CyanotolueneBenzonitrile, 3-methyl-3-Tolunitrilem-Toluonitrilem-Methylbenzonitrilem-Toluenenitrilem-Tolylnitrilem-Tolynitrile
Show more names
MCTCNTMTNHHF7MCT1D
1-Methyl-3-cyanobenzene3-ToluenkarbonitrilNitril kyseliny m-toluylove3-Toluenkarbonitril [Czech]NSC 75453CCRIS 4736DTXSID6026167AH2J4VY1AK

Database identifiers

CAS
620-22-4
PubChem CID
12104
DTXSID
DTXSID6026167
ChEMBL
CHEMBL1229944
UNII
AH2J4VY1AK
EC Number
210-631-5
Nikkaji
J45.958E

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

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density1.0316 at 68 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 77 °F (NTP, 1992)
Flash Point188 °F (NTP, 1992)
Boiling Point415 °F at 760 mmHg (NTP, 1992)

Physicochemical properties

Melting point
23 °C · −23 °C(lit.)
Boiling point
99 · 99-101 °C20 mm Hg(lit.)
Density
0.976 g/mL · 0.976 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.525(lit.)
Flash point
188 °F · 188 °F
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This chemical causes skin irritation on contact. (NTP, 1992)
Hazards SummaryA mild skin and severe eye irritant in rabbits; [EPA ChAMP: Screening-Level Hazard Characterization] An irritant; [Alfa Aesar MSDS] See m-Phthalodinitrile. See NITRILES.
Reactive GroupNitriles
Reactivity Profile · 1 item

Nitriles, such as M-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.

Air and Water ReactionsInsoluble in water.

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, foam 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: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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 contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

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
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
XV0525000
ridadr
3276
hs_code
29269095

Chemistry & industry

Uses & manufacturing

UsesUsed as a closed system intermediate (produced and consumed onsite) in the manufacture of Chlorothalonil (fungicide); [EPA ChAMP: Screening-Level Hazard Characterization]
General Manufacturing InformationBenzonitrile, 3-methyl-: ACTIVE

Applications

Usesm-Tolunitrile is used as an intermediate in pharmaceuticals, pesticides, and dyes, and is also an intermediate in organic synthesis, mainly used in the synthesis of m-methylbenzoic acid.

General DescriptionClear, yellow liquid.

Suppliers100 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]
阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]

Related reactions

22 records

Compound notes

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