3-Aminobenzoesure
3-Aminobenzoic Acid
Grundinformationen
- CAS
87980-11-8- Standard-SMILES
Nc1cccc(C(=O)O)c1- InChIKey
XFDUHJPVQKIXHO-UHFFFAOYSA-N- Summenformel
- C7H7NO2
- Durchschnittliche Molmasse
- 137,14 g/mol
- Monoisotopische Masse
- 137,04767847
Überblick
3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.
Namen und Bezeichner
- Bevorzugter Name
- 3-Aminobenzoic Acid
- IUPAC
- 3-aminobenzoic acid
- Lokaler Name
- 3-Aminobenzoesure
- Englischer Name
- 3-Aminobenzoic acid
- Summenformel
- C7H7NO2
- Molmasse
- 137.14
Namen und Synonyme
3-AMINOBENZOIC ACID99-05-8m-Aminobenzoic acidm-CarboxyanilineBenzoic acid, 3-amino-3-CarboxyanilineMABAmeta-aminobenzoic acidG2X3B3O37UNSC-15012DTXSID3059183CHEBI:42682
Weitere Namen anzeigen
3-aminobenzoicMETA AMINO BENZOIC ACID3-Abz-OHH-3-ABZ-OHH-M-ABZ-OHBenzaminicacid
RefChem:92961DTXCID8049092202-724-4Benzoic acid, m-amino-Aniline-3-carboxylic acidMFCD00007795Mesalazine EP Impurity Dm-Aminobenzoesaeure
Datenbank-Bezeichner
- CAS
87980-11-8、99-05-8- PubChem CID
- 7419
- DTXSID
DTXSID3059183- ChEMBL
CHEMBL307782- ChEBI
CHEBI:42682- UNII
- G2X3B3O37U
- EC Number
- 202-724-4
- Nikkaji
- J43.331D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,1
- Polarare Oberfläche (TPSA)
- 63,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
0.65
0.65
Solubility
5.9 mg/mL at 15 °C
>20.6 [ug/mL] (The mean of the results at pH 7.4)
Melting Point173 °C
Vapor Pressure0.000278 [mmHg]
Physical Description
Solid; [Merck Index]
Solid
Ionization Efficiency
Positive
3.25
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (78.8%): 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 3-amino-
REACH registered substance: 3-aminobenzoic acid (EC: 202-724-4)
Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; May induce methemoglobinemia; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (78.8%)
Toxikologische Informationen
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Sicherheitsdaten
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 3-amino-: ACTIVE
Anwendungen
Verwenden3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.
Darstellung
synthetische3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.
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