3-Amino-4-hydroxybenzoesure

3-Amino-4-hydroxybenzoic acid

HCID 65083CAS 1571-72-8

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Grundinformationen

Standard-SMILES: Nc1cc(C(=O)O)ccc1O
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Überblick

3-amino-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate.

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-hydroxybenzoic acid
IUPAC: 3-amino-4-hydroxybenzoic acid
Lokaler Name: 3-Amino-4-hydroxybenzoesure
Englischer Name: 3-Amino-4-hydroxybenzoic acid
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

3-Amino-4-hydroxybenzoic acid1571-72-8CHEBI:29476N155ER48ETDTXSID60166212NSC-700601cheetanRefChem:92904DTXCID0088703216-390-2Benzoic acid, 3-amino-4-hydroxy-MFCD00007697

Weitere Namen anzeigen

3-amino-4-hydroxybenzoateTIMTEC-BB SBB006740Mesalazine Impurity 122-amino-4-carboxyphenol4-HYDROXY-3-AMINOBENZOIC ACID3-Amino-4-hydroxybenzoic acid 97%3-Amino-4-hydroxybenzoic acid,98%3-AMINO-4-HYDROXYBENZOIC ACID USP

3,4-AHBA3-amino-4-hydroxy-benzoic acidCHEMBL242963BBL012255NSC700601AC-2757BS-3844KSC-11-207-15

Datenbank-Bezeichner

CAS: 1571-72-8
PubChem CID: 65083
DTXSID: DTXSID60166212
ChEMBL: CHEMBL242963
ChEBI: CHEBI:29476
UNII: N155ER48ET
EC Number: 216-390-2
Nikkaji: J35.814B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 83,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section140 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 208 °C · 208 °C (dec.) (lit.)
Siedepunkt: 276.03 °C · 276.03°C (rough estimate)
Dichte: 1.3585 · 1.3585 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in solvents.
Aggregatzustand: Crystalline Powder
pka: 9.06 · 9.06±0.18(Predicted)
Farbe: Beige-gray to brown
BRN: 972238 · 972238
Major Application: peptide synthesis
InChI: InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(O)C(N)=C1
CAS Datenbank: 1571 · 1571-72-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.6%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29225090
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: IRRITANT, AIR SENSITIVE, LIGHT SENSITIVE
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Amino-4-hydroxybenzoic acid is used to produce 4-acetoxy-3-acetylamino-benzoic acid with acetic acid anhydride at temperature of 0 - 20°C. This reaction will need reagents aq. HCl and NaOAc.