Grundinformationen
- CAS
3934-84-7- Standard-SMILES
COc1cc(C(=O)O)cc(O)c1O- InChIKey
KWCCUYSXAYTNKA-UHFFFAOYSA-N- Summenformel
- C8H8O5
- Durchschnittliche Molmasse
- 184,15 g/mol
- Monoisotopische Masse
- 184,03717335
Namen und Bezeichner
- Bevorzugter Name
- 3-O-Methylgallic acid
- IUPAC
- 3,4-dihydroxy-5-methoxybenzoic acid
- Lokaler Name
- 4,5-Dihydroxy-m-anissure
- Englischer Name
- 3,4-Dihydroxy-5-methoxybenzoic acid
- Summenformel
- C8H8O5
- Molmasse
- 184.15
Namen und Synonyme
3934-84-73-O-Methylgallic acidgallic acid 3-methyl ether8JA4OZ7166Benzoic acid, 3,4-dihydroxy-5-methoxy-CHEBI:28647DTXSID10192561RefChem:911576DTXCID501150523,4-dihydroxy-5-methoxybenzoic acid3,4-Dihydroxy-5-methoxy-benzoic acid5-hydroxyvanillic acid
Weitere Namen anzeigen
3-O-METHYLGALLATERARECHEM AL BE 07023-O-methylgallicaci5-Methoxygallic acidS-Diacetyl-L-cysteine3-O-METHYL GALLIC ACIDMETHYLGALLIC ACID, 3-O-5-HYDROXYVANILLIC ACID 97%
4,5-Dihydroxy-m-anisic acidMFCD000165184,5-dihydroxy-3-methoxybenzoic acidCHEMBL5283256AKOS005256836DS-4064SY1012883-Methoxy-4,5-Bis(Oxidanyl)benzoic Acid
Datenbank-Bezeichner
- CAS
3934-84-7- PubChem CID
- 19829
- DTXSID
DTXSID10192561- ChEMBL
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 87 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 193
Physikochemische Eigenschaften
- Schmelzpunkt
- 220 ℃ · 220℃
- Siedepunkt
- 433.7 · 433.7±45.0 °C(Predicted)
- Dichte
- 1.499 · 1.499±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
- Aggregatzustand
- Solid
- pka
- 4.33 · 4.33±0.10(Predicted)
- Farbe
- Off-White to Pale Brown
- Wasserlöslichkeit
- 2.2 mg/mL · Water: 2.2 mg/mL (11.95 mM)
- InChI
- InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
- InChIKey
- KWCCUYSXAYTNKA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(OC)=C(O)C(O)=C1
- LogP
- 1.19 · 1.190 (est)
- CAS Datenbank
- 3934 · 3934-84-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 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 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)
Sicherheitsdaten
- wgk
- WGK 3
- risk_code
- 36/37/38-36
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2
Chemie und Industrie
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