Benzoic acid, 3-formyl-4-hydroxy-, methyl ester

HCID 212595

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Grundinformationen

CAS: 24589-99-9
Standard-SMILES: COC(=O)c1ccc(O)c(C=O)c1
InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225874

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 3-formyl-4-hydroxy-, methyl ester
IUPAC: methyl 3-formyl-4-hydroxybenzoate
Englischer Name: Methyl 3-formyl-4-hydroxybenzoate
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

24589-99-9Benzoic acid, 3-formyl-4-hydroxy-, methyl ester5-CarbomethoxysalicylaldehydeMethyl 4-hydroxyisophthalaldehydateBRN 14262124-Hydroxyisophthalaldehyde acid methyl ester4-10-00-03622 (Beilstein Handbook Reference)DTXSID90179335RefChem:118405DTXCID20101826Isophthalaldehydic acid, 4-hydroxy-, methyl ester (6CI,8CI)Methyl 3-formyl-4-hydroxybenzoate

Weitere Namen anzeigen

Methyl 3-forMyl-4-hydroxybenzoate 97%3-Formyl-4-hydroxybenzoesure-methylester3-formyl-4-hydroxy-benzoicacimethylester4-hydroxyisophthalaldehydeacidmethylester4-hydroxy-isophthalaldehydicacimethylester3-formyl-4-hydroxy-Benzoic acid methyl ester (9CI ACI)

3-Formyl-4-hydroxy-benzoic acid methyl esterMFCD01661473CL8555STL185214PS-5864SY0648935-(METHOXYCARBONYL)SALICYLALDEHYDEA877866

Datenbank-Bezeichner

CAS: 24589-99-9
PubChem CID: 212595
DTXSID: DTXSID90179335
EC Number: 625-799-9
Nikkaji: J414.072I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Schmelzpunkt: 80 · 80-84 °C
Siedepunkt: 299.3 · 299.3±25.0 °C(Predicted)
Dichte: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 6.56 · 6.56±0.18(Predicted)
Farbe: Pale yellow
InChI: InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3
InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(C=O)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
RTECS-Nr.: DH1421520
risk_code: 22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 3-Formyl-4-hydroxybenzoate is a useful synthetic intermediate in the synthesis of 1,2-Benzisoxazole-5-carboxylic Acid (B197900). Also a useful synthetic intermediate in the synthesis of Roflumilast (R639700); a selective phosphodiesterase 4 (PDE4) inhibitor and antiasthmatic in the treatment of chronic obstructive pulmonary disease.