Grundinformationen
- Standard-SMILES
COC(=O)c1cc(O)ccc1O- InChIKey
XGDPKUKRQHHZTH-UHFFFAOYSA-N- Summenformel
- C8H8O4
- Durchschnittliche Molmasse
- 168,15 g/mol
- Monoisotopische Masse
- 168,04225873
Namen und Bezeichner
- Bevorzugter Name
- Methyl Gentisate
- IUPAC
- methyl 2,5-dihydroxybenzoate
- Lokaler Name
- Methyl-2,5-dihydroxybenzoat
- Englischer Name
- Methyl 2,5-dihydroxybenzoate
- Summenformel
- C8H8O4
- Molmasse
- 168.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
2150-46-1- PubChem CID
- 75077
- DTXSID
DTXSID80175841- ChEMBL
CHEMBL1978880- ChEBI
CHEBI:191966- UNII
- LS28B004KM
- EC Number
- 218-427-8
- Nikkaji
- J80.402I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 168
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index
1519
2993;2985
Physikochemische Eigenschaften
- Schmelzpunkt
- 86 · 86-88 °C (lit.)
- Siedepunkt
- 136 °C · 136 °C / 1mmHg
- Dichte
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 9.87 · 9.87±0.18(Predicted)
- Farbe
- Off-White to Pale Beige
- Stabilität
- Hygroscopic
- Kosmetik-Inhaltsstoffe Funktionen
- CHELATING
- InChI
- InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
- InChIKey
- XGDPKUKRQHHZTH-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(O)=CC=C1O
- LogP
- 1.83 · 1.830 (est)
- CAS Datenbank
- 2150 · 2150-46-1(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzoic acid, 2,5-dihydroxy-, methyl ester(2150-46-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 152) of reports.
Danger
H315 (30.3%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (69.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (69.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (30.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (29.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H400 (69.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 152 reports by companies.;There are 8 notifications provided by 151 of 152 reports by companies with hazard statement code(s).;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
Regulatorische Informationen
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29182900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenMethyl 2,5-dihydroxybenzoate (methyl gentisate) may be used as a starting material in the synthesis of euonyminol.
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