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HCID 12124Erstellt: 26. Oktober 2026

Metacetamol

metacetamol · N-(3-HYDROXYPHENYL)ACETAMIDE · M-HYDROXYACETANILIDE · Nebs · bs479 · BS 749 · BS 479 · Rystal

https://huagongshe.com/de/chemical/12124

Molekülstruktur von Metacetamol

Identifikatoren & physikalische Daten

CAS No.621-42-1
SummenformelC8H9NO2
Durchschnittliche Molmasse151,16 g/mol
Monoisotopische Masse151,06332853 g/mol
SMILESCC(=O)Nc1cccc(O)c1
InChIKeyQLNWXBAGRTUKKI-UHFFFAOYSA-N
PubChem CID12124
ChEMBLCHEMBL9419
ChEBICHEBI:76987
EC No.210-687-0
DTXSIDDTXSID3022089
Lokaler NameMetacetamol

Chemische & physikalische Eigenschaften

XLogP0,7
Polarare Oberfläche (TPSA)49,3
H-Brücken-Donoren2
H-Brücken-Akzeptoren2
Frei drehbare Bindungen1
Schwere Atome11
Formalladung0
Komplexität147
ArzneimittelPharmaceutical
LogP (Verteilungskoeffizient)0.73
Löslichkeitless than 1 mg/mL at 72 °F (NTP, 1992)Chloroform (Slightly), DMSO (Slightly), Methanol
Schmelzpunkt406 °F (NTP, 1992)145-148 °C(lit.)
Physical DescriptionN-acetyl-m-aminophenol is a light gray solid. (NTP, 1992)
Collision Cross Section129.8 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]137.29 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]130.6 Ų [M+H]+ [CCS Type: TW
Siedepunkt273.17°C (rough estimate)
Dichte1.249
Brechungsindex1.5810 (estimate)
LagerbedingungenKeep in dark place,Inert atmosphere,Room temperature
pKa (Säurekonstante)9.50±0.10(Predicted)
AggregatzustandCrystals, Crystalline Powder or Needles
FarbeOff-white to tan or light gray
pH6-7 (H2O)(saturated solution)
BRN907998
InChI1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
InChIKeyQLNWXBAGRTUKKI-UHFFFAOYSA-N
SMILESCC(=O)Nc1cccc(O)c1
CAS Datenbank621-42-1(CAS DataBase Reference)
EPA chemische Informationen3'-Hydroxyacetanilide (621-42-1)

Sicherheit & Vorschriften

GHS-EinstufungWarningH315 (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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenCommission Regulation No 844/20123-Acetamidophenol: Does not have an individual approval but may be used under an appropriate group standard
DOT-KennzeichnungPoison
BrandgefahrenFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)
GesundheitsgefahrenSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.
Reaktive GruppeAmides and Imides
Reactivity ProfilePhenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Nitrated phenols often explode when heated. Many of them form metal salts that tend toward detonation by rather mild shock. Flammable gases are formed by the reaction of organic amides with strong reducing agents. Amides are very weak bases (weaker than water). 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).
Air and Water ReactionsWater insoluble.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
BrandbekämpfungFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Erste HilfeEYES: 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.
Freisetung ohne BrandSMALL 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 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% 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 60-70% 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.
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
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)
F1-8
Wassergefährdungsklasse (WGK)2
TSCA-Inventar-StatusTSCA listed
UN-Transportnummer2811
Zollcode29242995
RTECS-Nr.AE4100000
R-Sätze (R)36/37/38
ToxizitätLD50 intraperitoneal in mouse: 1025mg/kg
GefahrensymboleXi,Xn
hazard_noteIrritant
Sicherheitshinweise (S)26-36
Gefahrenklasse6.1(b)Eye Irrit. 2Skin Irrit. 2
VerpackungsgruppeIII
Lagerklasse11 - Combustible Solids