Grundinformationen
- Standard-SMILES
Cc1cccc(C#N)c1- InChIKey
BOHCMQZJWOGWTA-UHFFFAOYSA-N- Summenformel
- C8H7N
- Durchschnittliche Molmasse
- 117,15 g/mol
- Monoisotopische Masse
- 117,05784922
Überblick
M-tolunitrile is a clear, yellow liquid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 3-Tolunitrile
- IUPAC
- 3-methylbenzonitrile
- Lokaler Name
- m-Toluonitril
- Englischer Name
- m-Tolunitrile
- Summenformel
- C8H7N
- Molmasse
- 117.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
620-22-4- PubChem CID
- 12104
- DTXSID
DTXSID6026167- ChEMBL
CHEMBL1229944- UNII
- AH2J4VY1AK
- EC Number
- 210-631-5
- Nikkaji
- J45.958E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 131
Experimentelle und physikochemische Eigenschaften
Physical Description
M-tolunitrile is a clear, yellow liquid. (NTP, 1992)
Clear yellow liquid; [CAMEO] Colorless liquid; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 23 °C · −23 °C(lit.)
- Siedepunkt
- 99 · 99-101 °C20 mm Hg(lit.)
- Dichte
- 0.976 g/mL · 0.976 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.525(lit.)
- Flammpunkt
- 188 °F · 188 °F
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to very slightly yellow
- Wasserlöslichkeit
- 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 Datenbank
- 620 · 620-22-4(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Benzonitrile, 3-methyl-(620-22-4)
- EPA chemische Informationen
- m-Tolunitrile (620-22-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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.
Sicherheit und Schutzausrüstung
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)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269095
- RTECS-Nr.
- XV0525000
- risk_code
- 20/21/22-36/37/38-36/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-37-36
- Speicherklasse
- 10 - Combustible liquids
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