2-Hydroxyterephthalic acid

HCID 97257CAS 636-94-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(C(=O)O)c(O)c1
InChIKey: CDOWNLMZVKJRSC-UHFFFAOYSA-N
Summenformel: C8H6O5
Durchschnittliche Molmasse: 182,13 g/mol
Monoisotopische Masse: 182,02152329

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxyterephthalic acid
IUPAC: 2-hydroxyterephthalic acid
Englischer Name: 2-hydroxyterephthalic acid
Summenformel: C8H6O5
Molmasse: 182.13

Namen und Synonyme

2-Hydroxyterephthalic acid636-94-22-Hydroxy-1,4-benzenedicarboxylic acid2-hydroxyterephthalateDTXSID40212983RefChem:87618DTXCID701354742-hydroxybenzene-1,4-dicarboxylic acidHydroxyterephthalic acidMFCD098353681,4-Benzenedicarboxylic acid, 2-hydroxy-2-hydroxyterephthalicacid

Weitere Namen anzeigen

DK72702-HydroxyterephthaLTerephthalic acid, hydroxy-2-HydroxyterephthalicAcid>2-Hydroxyterephthalic acid 97%

H2BDC-OHNSC-1090982-HYDROXYBENZENE-1,4-DIOIC ACID2-hydroxy terephthalic acid2-Hydroxyterephthalic acid #SCHEMBL193180SCHEMBL6630337SCHEMBL6631013

Datenbank-Bezeichner

CAS: 636-94-2
PubChem CID: 97257
DTXSID: DTXSID40212983
EC Number: 692-426-4
Nikkaji: J94.856J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 94,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 312 · 312-317 °C
Siedepunkt: 436.9 · 436.9±40.0 °C(Predicted)
Dichte: 1.612 · 1.612±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.56 · 2.56±0.10(Predicted)
Farbe: White to Yellow to Orange
InChI: InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey: CDOWNLMZVKJRSC-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(C(O)=O)C=C1O
CAS Datenbank: 636 · 636-94-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 43 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29182900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Hydroxyterephthalic acid is a useful reagent and reactant in the field of nanotechnology, and material science. Della Pia, A., et al.: Faraday Discuss., 204, 191-213 (2017);