Grundinformationen
- Standard-SMILES
CC(=O)Nc1ccc(C(=O)O)cc1- InChIKey
QCXJEYYXVJIFCE-UHFFFAOYSA-N- Summenformel
- C9H9NO3
- Durchschnittliche Molmasse
- 179,17 g/mol
- Monoisotopische Masse
- 179,05824315
Überblick
P-acetamidobenzoic acid appears as needles or off-white powder. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- p-Acetamidobenzoic acid
- IUPAC
- 4-acetamidobenzoic acid
- Lokaler Name
- Acedoben
- Englischer Name
- 4-acetamidobenzoic acid
- Summenformel
- C9H9NO3
- Molmasse
- 179.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
556-08-1- PubChem CID
- 19266
- DTXSID
DTXSID5024392- ChEMBL
CHEMBL112687- ChEBI
CHEBI:46171- UNII
- 04Z20NMK31
- EC Number
- 209-114-7
- Nikkaji
- J95.026B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 66,4 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 207
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Nitrogen Compounds -> Aminobenzoic Acids
Industrial compound
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
>26.9 [ug/mL] (The mean of the results at pH 7.4)
Physical Description
P-acetamidobenzoic acid appears as needles or off-white powder. (NTP, 1992)
Off-white solid; [CAMEO] White powder, insoluble in water; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 259 · 259-262 °C (dec.)(lit.)
- Siedepunkt
- 311.69 °C · 311.69°C (rough estimate)
- Dichte
- 1.2822 · 1.2822 (rough estimate)
- Brechungsindex
- 1.56 · 1.5600 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 1 · pK1: 4.28 (25°C)
- Aggregatzustand
- Powder
- Farbe
- Off-white to slightly beige
- Wasserlöslichkeit
- 0.1 g/100 · <0.1 g/100 mL at 21 ºC
- BRN
- 390602 · 390602
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents.
- Major Application
- peptide synthesis
- InChI
- 1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
- InChIKey
- QCXJEYYXVJIFCE-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(cc1)C(O)=O
- CAS Datenbank
- 556 · 556-08-1(CAS DataBase Reference)
- NIST chemische Informationen
- N-(4-Carboxyphenyl)acetic acid amide(556-08-1)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-(acetylamino)- (556-08-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 53.3% (8 of 15) of all reports.
Warning
H315 (46.7%): 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 15 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 24-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21117
Benzoic acid, 4-(acetylamino)-: Does not have an individual approval but may be used under an appropriate group standard
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 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.
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
- hs_code
- 29242995
- risk_code
- 36/37/38
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Beschreibung4-Acetamidobenzoic acid (PAcBA) is a naturally occurring acetylated metabolite of 4-aminobenzoic acid and is a component of the antiviral and immunostimulatory drug inosine pranobex (Inosiplex; Isoprinosine; Methisoprinol).
Verwendenimmune stimulant (component)
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: 4-acetamidobenzoic acid is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It is functionally related to a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.
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