3,5-Diacetoxybenzoic Acid

HCID 539869CAS 35354-29-1

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Grundinformationen

Standard-SMILES: CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O)c1
InChIKey: QBTDQJMLMVEUTQ-UHFFFAOYSA-N
Summenformel: C11H10O6
Durchschnittliche Molmasse: 238,19 g/mol
Monoisotopische Masse: 238,04773803

Namen und Bezeichner

Bevorzugter Name: 3,5-Diacetoxybenzoic Acid
IUPAC: 3,5-diacetyloxybenzoic acid
Englischer Name: 3,5-Diacetoxybenzoic acid
Summenformel: C11H10O6
Molmasse: 238.19

Namen und Synonyme

3,5-Diacetoxybenzoic acid35354-29-1DTXSID50337196RefChem:486592DTXCID40288284630-012-73,5-diacetyloxybenzoic acidBenzoic acid, 3,5-bis(acetyloxy)-3,5-Bis(acetyloxy)benzoic acid3,5-Diacetoxy-benzoic acidMFCD000175913,5-Diacethoxybenzoic acid

Weitere Namen anzeigen

3,5-Diacethoxybenzoicacid3,5-DiacetoxybenzoicAcid>3,5-diacetyloxybenzoic acid

3,5-Diacetoxy Benzoic AcidMaybridge1_0043303.5-diacetoxybenzoic Acid3,5-diacetyloxybezoic acida-Resorcylic acid, diacetateOprea1_191803SCHEMBL417129HMS553M20

Datenbank-Bezeichner

CAS: 35354-29-1
PubChem CID: 539869
DTXSID: DTXSID50337196
EC Number: 630-012-7
Nikkaji: J648.403D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 89,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 300

Physikochemische Eigenschaften

Schmelzpunkt: 158 · 158-160°C
Siedepunkt: 408.4 · 408.4±35.0 °C(Predicted)
Dichte: 1.344 · 1.344±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.68 · 3.68±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 2741728 · 2741728
CAS Datenbank: 35354 · 35354-29-1(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 (50%): 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 2 reports by companies from 2 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.