Grundinformationen
- Standard-SMILES
CC(=O)Nc1ccccc1C- InChIKey
BPEXTIMJLDWDTL-UHFFFAOYSA-N- Summenformel
- C9H11NO
- Durchschnittliche Molmasse
- 149,19 g/mol
- Monoisotopische Masse
- 149,08406397
Überblick
O-acetotoluidide appears as colorless crystals. Insoluble in water. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- N-acetyl-o-toluidine
- IUPAC
- N-(2-methylphenyl)acetamide
- Lokaler Name
- 2'-Methylacetanilid
- Englischer Name
- 2-Methylacetanilide
- Summenformel
- C9H11NO
- Molmasse
- 149.19
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
120-66-1- PubChem CID
- 8443
- DTXSID
DTXSID1024413- ChEMBL
CHEMBL1568309- ChEBI
CHEBI:189137- UNII
- 425I3L2A81
- EC Number
- 204-414-4
- Nikkaji
- J5.330I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 29,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 144
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Nitrogen Compounds -> Other Aromatics (Nitrogen)
Dye
Density
1.168 (NTP, 1992) - Denser than water; will sink
1.168 @ 15 °C
Color/Form
CRYSTALS
COLORLESS
Solubility
Insoluble (NTP, 1992)
SLIGHTLY SOL IN WATER; SOL IN ALC, CHLOROFORM, ETHER
SOL IN BENZENE, GLACIAL ACETIC ACID
INSOL IN HOT WATER
Boiling Point
565 °F at 760 mmHg (NTP, 1992)
296 °C
Melting Point
230 °F (NTP, 1992)
110 °C
Physical Description
O-acetotoluidide appears as colorless crystals. Insoluble in water. (NTP, 1992)
Colorless solid; [HSDB] Colorless crystalline powder; [Alfa Aesar MSDS]
Other Experimental Properties
UV: 831 (Sadtler Research Laboratories Spectral Collection) /3-Methylacetanilide/
UV: 2664 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /4-Methylacetanilide/
Physikochemische Eigenschaften
- Schmelzpunkt
- 109 · 109-112 °C
- Siedepunkt
- 296 °C · 296 °C
- Dichte
- 1.16 · 1.16
- Brechungsindex
- 1.5279 · 1.5279 (estimate)
- Flammpunkt
- 296 °C · 296°C
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- It is slightly soluble in acetone, chloroform, toluene, benzene.
- Aggregatzustand
- Solid
- pka
- 15.13 · 15.13±0.70(Predicted)
- Farbe
- Needles
- Merck
- 14 · 14,74
- BRN
- 2207054 · 2207054
- InChI
- InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
- InChIKey
- BPEXTIMJLDWDTL-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=CC=C1C)(=O)C
- CAS Datenbank
- 120 · 120-66-1(CAS DataBase Reference)
- EPA chemische Informationen
- o-Acetotoluidide (120-66-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 543 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Reactivity Profile
O-ACETOTOLUIDIDE is an amide. Amides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
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.
Toxikologische Informationen
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 29242990
- RTECS-Nr.
- AN2900000
- risk_code
- 36/37/38-22
- Toxizität
- mma-sat 1 mg/plate NTPTB* JAN 82
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 37/39-26-36-36/37
- Giftige Stoffe Daten
- 120-66-1(Hazardous Substances Data)
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites
YIELDS N-ACETYLANTHRANILIC ACID IN RABBIT; BRAY, HG, & THORPE, WV, BIOCHEM J, 43, 211 (1948). /FROM TABLE/
FOLLOWING SINGLE DOSE (400 MG/KG SUBCUTANEOUS) OF O-(METHYL-(14)C)TOLUIDINE TO MALE F344 RAS, N-ACETYL-O-TOLUIDINE WAS PRODUCED AS A METABOLITE.
Verwendung und Herstellung
Uses
Used to make dyes; [HSDB]
CHEM INT FOR DYES, EG, C.I. SULFUR YELLOW 12
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Anwendungen
Verwendeno-Methylacetanilide is a substituted acetanilide that is used as precursor for various pharmaceuticals including their intermediates.
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