5-Formylsalicylsaeure

5-Formylsalicylic acid

HCID 69226CAS 616-76-2

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Grundinformationen

Standard-SMILES: O=Cc1ccc(O)c(C(=O)O)c1
InChIKey: UTCFOFWMEPQCSR-UHFFFAOYSA-N
Summenformel: C8H6O4
Durchschnittliche Molmasse: 166,13 g/mol
Monoisotopische Masse: 166,02660867

Namen und Bezeichner

Bevorzugter Name: 5-Formylsalicylic acid
IUPAC: 5-formyl-2-hydroxybenzoic acid
Lokaler Name: 5-Formylsalicylsaeure
Englischer Name: 5-Formylsalicylic acid
Summenformel: C8H6O4
Molmasse: 166.13

Namen und Synonyme

5-Formylsalicylic acid616-76-223V3W745T8CHEBI:137371NSC-15046NSC-16527DTXSID60210608RefChem:102688DTXCID50133099210-492-05-Formyl-2-hydroxybenzoic acid2-Hydroxy-5-formylbenzoic acid

Weitere Namen anzeigen

5-FormylsalicylicAcid>5-FORMYLSALICYLIC ACID 97%5-formyl-2-hydroxybenzoate5-Formylsalicylic acid,97%5-Formylsalicylic acid ,98%6-Hydroxyisophthalaldehydic acid

Benzoic acid, 5-formyl-2-hydroxy-MFCD000069455-formyl-2-hydroxy-benzoic acidEINECS 210-492-0CHEMBL2292403-carboxy-4-hydroxybenzaldehydeUNII-23V3W745T85-Formyl-2-hydroxybenzoic acid #

Datenbank-Bezeichner

CAS: 616-76-2
PubChem CID: 69226
DTXSID: DTXSID60210608
ChEMBL: CHEMBL229240
ChEBI: CHEBI:137371
UNII: 23V3W745T8
EC Number: 210-492-0
Nikkaji: J62.828J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 189

Physikochemische Eigenschaften

Schmelzpunkt: 250 °C · 250 °C (dec.) (lit.)
Siedepunkt: 214.32 °C · 214.32°C (rough estimate)
Dichte: 1.2208 · 1.2208 (rough estimate)
Brechungsindex: 1.4611 · 1.4611 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: powder
pka: 2.67 · 2.67±0.10(Predicted)
Farbe: brownish-yellow
BRN: 2640881 · 2640881
Stabilität: Hygroscopic
InChI: InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
InChIKey: UTCFOFWMEPQCSR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C=O)=CC=C1O
CAS Datenbank: 616 · 616-76-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 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 (20%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (20%)；Eye Irrit. 2 (100%)；STOT SE 3 (60%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

UsesSynthetic Polymer MALDI Matrix Compounds

Anwendungen

Verwenden5-Formylsalicylic Acid is used as a selective phase for the extraction of iron(III) in silica gel. It is also used in preparation of styrylquinolines as potent HIV-1 integrase inhibitors that block HIV-1 replication in CEM cells.