Grundinformationen
- Standard-SMILES
COc1cc(N)ccc1C- InChIKey
ONADZNBSLRAJFW-UHFFFAOYSA-N- Summenformel
- C8H11NO
- Durchschnittliche Molmasse
- 137,18 g/mol
- Monoisotopische Masse
- 137,08406397
Überblick
O-cresidine is a brown chunky solid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 3-Methoxy-4-methylaniline
- IUPAC
- 3-methoxy-4-methylaniline
- Lokaler Name
- 3-Methoxy-4-methylanilin
- Englischer Name
- 3-Methoxy-4-methylaniline
- Summenformel
- C8H11NO
- Molmasse
- 137.18
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
16452-01-0- PubChem CID
- 27882
- DTXSID
DTXSID9024855- ChEMBL
CHEMBL3188424- UNII
- V82SCC5X3Q
- EC Number
- 240-500-8
- Nikkaji
- J141.483F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 35,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 105
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 57 · 57-59 °C
- Siedepunkt
- 252.03 °C · 252.03°C (rough estimate)
- Dichte
- 1.063 · 1.0630 (rough estimate)
- Brechungsindex
- 1.5647 · 1.5647 (estimate)
- Flammpunkt
- 113 ℃ · >113℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Sparingly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 4.61 · 4.61±0.10(Predicted)
- Farbe
- Brown
- Wasserlöslichkeit
- Insoluble in water.
- InChI
- 1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
- InChIKey
- ONADZNBSLRAJFW-UHFFFAOYSA-N
- SMILES
- COc1cc(N)ccc1C
- CAS Datenbank
- 16452 · 16452-01-0(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · 3-Methoxy-4-methylaniline (16452-01-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Reactivity Profile
O-CRESIDINE neutralizes acids in weakly exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. May generate hydrogen, a flammable gas, in combination with strong reducing agents such as hydrides. Reacts with oxidizing agents (NTP, 1992).
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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol 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 ethanol followed by washing with a 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.
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN2811
- hs_code
- 2922500090
- RTECS-Nr.
- CY0888000
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 13 - Non Combustible Solids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden3-Methoxy-4-methylaniline, afforded by an electrophilic substitution, using the 2-methoxy-substituted iron complex sail followed by oxidative cyclization with concomitant aromation of the resulting iron complex. It is used to produce 8-methoxy-7-methylalloxazine. This reaction will need solvent ethanol, H2O
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