2-Aminoterephthalic acid

HCID 2724822CAS 10312-55-7

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Grundinformationen

Standard-SMILES: Nc1cc(C(=O)O)ccc1C(=O)O
InChIKey: GPNNOCMCNFXRAO-UHFFFAOYSA-N
Summenformel: C8H7NO4
Durchschnittliche Molmasse: 181,15 g/mol
Monoisotopische Masse: 181,0375077

Namen und Bezeichner

Bevorzugter Name: 2-Aminoterephthalic acid
IUPAC: 2-aminoterephthalic acid
Englischer Name: 2-Aminoterephthalic acid
Summenformel: C8H7NO4
Molmasse: 181.15

Namen und Synonyme

2-Aminoterephthalic acid10312-55-7DTXSID60369241RefChem:465223DTXCID20320277629-480-52-aminobenzene-1,4-dicarboxylic acidAMINOTEREPHTHALIc acid2-Amino-1,4-benzenedicarboxylic acidMFCD001345361,4-Benzenedicarboxylic acid, 2-amino-4-carboxyanthranilic acid

Weitere Namen anzeigen

H2ABDC2,5-Dicarboxyaniline2-AMINOTEREPHTHALATE3-aminoterephthalic acidDK7275DK7418JACS-10312-55-72-AminoterephthaL

2-amino-terephthalic acid2-aminoterephthalic2-Aminoterephthalicacid2-Aminoterephtalic acid2-amino terephthalic acidAMINOTEREPHTALIC ACIDAminoterephthalic acid,99%Oprea1_602656

Datenbank-Bezeichner

CAS: 10312-55-7
PubChem CID: 2724822
DTXSID: DTXSID60369241
EC Number: 629-480-5
Nikkaji: J81.486E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 101 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 324 °C · 324 °C (dec.) (lit.)
Siedepunkt: 314.24 °C · 314.24°C (rough estimate)
Dichte: 1.4283 · 1.4283 (rough estimate)
Brechungsindex: 1.5468 · 1.5468 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Granular Powder
pka: 3.95 · 3.95±0.10(Predicted)
Farbe: Yellow
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2805625 · 2805625
InChI: InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey: GPNNOCMCNFXRAO-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(C(O)=O)C=C1N
CAS Datenbank: 10312 · 10312-55-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.