Flamenol

HCID 71648CAS 2174-64-3

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Grundinformationen

Standard-SMILES: COc1cc(O)cc(O)c1
InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N
Summenformel: C7H8O3
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,04734412

Überblick

Flamenol is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a monomethoxybenzene and a member of resorcinols. It is functionally related to a phloroglucinol.

Namen und Bezeichner

Bevorzugter Name: Flamenol
IUPAC: 5-methoxybenzene-1,3-diol
Lokaler Name: Flamenol
Englischer Name: 3,5-Dihydroxyanisole hydrate
Summenformel: C7H8O3
Molmasse: 140.14

Namen und Synonyme

5-Methoxyresorcinol2174-64-3Flamenol3,5-DihydroxyanisolePhloroglucinol monomethyl etherFlamenolumDTXSID4046525CHEBI:1368066201E0JIF3DTXCID2026525RefChem:599267218-532-9

Weitere Namen anzeigen

Flamenol,≥95%5-Methoxyxylenol5-Methoxyresorcin3-Methoxyresorcinol5-Methoxyresorcinol>5-METHOXYRESORCINOL 97%

5-methoxybenzene-1,3-diol3-hydroxy-5-methoxyphenolMFCD000022851,3-Benzenediol, 5-methoxy-5-Methoxy-benzene-1,3-diol3,5-DIHYDROXYANISOLE HYDRATEMONO-O-METHYLPHLOROGLUCINOLAC-5487

Datenbank-Bezeichner

CAS: 2174-64-3
PubChem CID: 71648
DTXSID: DTXSID4046525
ChEMBL: CHEMBL1738712
ChEBI: CHEBI:136806
UNII: 6201E0JIF3
EC Number: 218-532-9
Nikkaji: J7.348B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 95

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Collision Cross Section124.44 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-80 °C(lit.)
Siedepunkt: 188 · 188-189 °C12 mm Hg(lit.)
Dichte: 1.27 · 1.270
Brechungsindex: 1.4638 · 1.4638 (estimate)
Flammpunkt: 123 ℃ · 123℃
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 9.07 · 9.07±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Yellow
Wasserlöslichkeit: Soluble in water.
BRN: 1423578 · 1423578
InChI: InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
InChIKey: HDVRLUFGYQYLFJ-UHFFFAOYSA-N
SMILES: C1(O)=CC(OC)=CC(O)=C1
LogP: 0.91 · 0.910 (est)
CAS Datenbank: 2174 · 2174-64-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.