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
Show more names
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
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
Physical Description
M-tolunitrile is a clear, yellow liquid. (NTP, 1992)
Clear yellow liquid; [CAMEO] Colorless liquid; [Alfa Aesar MSDS]
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
- color
- Clear colorless to very slightly yellow
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 25 ºC
- BRN
- 507391 · 507391
- Henry's Law Constant
- 1.7 · 1.7×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
- InChIKey
- BOHCMQZJWOGWTA-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(C)=C1
- CAS DataBase Reference
- 620 · 620-22-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 J4VY1AK · AH2J4VY1AK
- NIST Chemistry Reference
- 3 · Benzonitrile, 3-methyl-(620-22-4)
- EPA Substance Registry System
- m-Tolunitrile (620-22-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303-H315-H319-H335-H227
- Precautionary statements
- 501 · P501-P261-P210-P271-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-36/38
- Safety Statements
- 26 · 26-36/37/39-45-37-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- RTECS
- 525000 · XV0525000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29269095 · 29269095
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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
Reactivity Profile
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.
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: 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)
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
- risk_code
- 20/21/22-36/37/38-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-37-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H303-H315-H319-H335-H227
- REACH Registrations
- Active
- Precautionary statements
- P501-P261-P210-P271-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405
Chemistry & industry
Uses & manufacturing
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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