5-Methoxysalicylaldehyd

2-Hydroxy-5-methoxybenzaldehyde

HCID 95695CAS 672-13-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1ccc(O)c(C=O)c1
InChIKey: FZHSPPYCNDYIKD-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Überblick

5-methoxysalicylaldehyde is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It is functionally related to a salicylaldehyde.

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxy-5-methoxybenzaldehyde
IUPAC: 2-hydroxy-5-methoxybenzaldehyde
Lokaler Name: 5-Methoxysalicylaldehyd
Englischer Name: 2-Hydroxy-5-methoxybenzaldehyde
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

2-Hydroxy-5-methoxybenzaldehyde672-13-95-Methoxysalicylaldehydem-Anisaldehyde, 6-hydroxy-Benzaldehyde, 2-hydroxy-5-methoxy-2-Formyl-4-methoxyphenolGYT2Q9UR3WNSC-30116CHEBI:137359DTXSID40217478RefChem:87441DTXCID40139969

Weitere Namen anzeigen

6-HY6-hydroxy-m-anisaldehyd6-HYDROXY-3-ANISALDEHYDE4-Hydroxy-3-formylanisoleHydroxy-5-Methoxybenzaldeh

211-589-06-Hydroxy-m-anisaldehydeSalicylaldehyde, 5-methoxy-2-hydroxy-5-methoxy-benzaldehydeMFCD000033325-Methoxy-2-hydroxybenzaldehydeBRN 1100532Entacapone Impurity 64

Datenbank-Bezeichner

CAS: 672-13-9
PubChem CID: 95695
DTXSID: DTXSID40217478
ChEMBL: CHEMBL3660371
ChEBI: CHEBI:137359
UNII: GYT2Q9UR3W
EC Number: 211-589-0
Nikkaji: J1.722A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 135

Physikochemische Eigenschaften

Schmelzpunkt: 4 °C · 4 °C (lit.)
Siedepunkt: 103 °C/2.5 · 103 °C/2.5 mmHg (lit.)
Dichte: 1.219 g/mL · 1.219 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.578(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Aggregatzustand: Liquid
pka: 8.66 · 8.66±0.18(Predicted)
Farbe: Clear yellow
Wasserlöslichkeit: Miscible with chloroform. Slightly miscible with water.
BRN: 1100532 · 1100532
InChI: 1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
InChIKey: FZHSPPYCNDYIKD-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cc(OC)ccc1O
LogP: 1.52 · 1.520 (est)
CAS Datenbank: 672 · 672-13-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzaldehyde, 2-hydroxy-5-methoxy-(672-13-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 29124900
RTECS-Nr.: BZ2800000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Hydroxy-5-methoxybenzaldehyde is employed to study electroantennogram response of the vine weevil (Otiorhynchus sulcatus F) to a broad range of volatile plant compounds. It plays an important role in the preparation of tetradentate Schiff base compounds. Further, it is used in the preparation 6-methoxy-3-nitro-2H-chromene by using dibutylamine as a reagent.