Grundinformationen
- Standard-SMILES
Cc1ccc(O)c(O)c1- InChIKey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N- Summenformel
- C7H8O2
- Durchschnittliche Molmasse
- 124,14 g/mol
- Monoisotopische Masse
- 124,05242949
Namen und Bezeichner
- Bevorzugter Name
- 4-Methylcatechol
- IUPAC
- 4-methylbenzene-1,2-diol
- Lokaler Name
- 4-Methylbrenzcatechin
- Englischer Name
- 4-Methylcatechol
- Summenformel
- C7H8O2
- Molmasse
- 124.14
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
452-86-8- PubChem CID
- 9958
- DTXSID
DTXSID5020861- ChEMBL
CHEMBL158766- ChEBI
CHEBI:17254- UNII
- 12GLI7JGB3
- EC Number
- 207-214-5
- Nikkaji
- J5.755J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 92
Experimentelle und physikochemische Eigenschaften
LogP
1.37
1.37
Melting Point
65
65 °C
Physical Description
White or light brown solid; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
-0.28
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
1246.1
1295.1;1293.6;1293;1293.4;1294
2727
Collision Cross Section
121 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
121.5 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 67 · 67-69 °C (lit.)
- Siedepunkt
- 251 °C · 251 °C (lit.)
- Dichte
- 1.129 g/mL · 1.129 g/mL at 25 °C (lit.)
- Brechungsindex
- 1.5425 · 1.5425 (estimate)
- Flammpunkt
- 140 °C · 140 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.91 · 9.91±0.10(Predicted)
- Aggregatzustand
- Powder or Chunks
- Farbe
- White to brown
- Wichte
- 1.129 · 1.129
- Wasserlöslichkeit
- soluble
- BRN
- 636512 · 636512
- InChI
- 1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
- InChIKey
- ZBCATMYQYDCTIZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(O)c(O)c1
- LogP
- 1.34 · 1.340 (est)
- CAS Datenbank
- 452 · 452-86-8(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,2-Benzenediol, 4-methyl-(452-86-8)
- EPA chemische Informationen
- 1 · 1,2-Benzenediol, 4-methyl- (452-86-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (10.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 59 reports by companies from 9 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
Regulatorische Informationen
Sicherheitsdaten
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29072990
- RTECS-Nr.
- UX1915000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
Anwendungen
Verwenden4-Methylcatechol is used to synthesize antimicrobial, antioxidant. It also acts as effective inhibitor. It can be used to produce 4-bromo-5-methyl-pyrocatechol. It Increases Brain-Derived Neurotrophic Factor Content and mRNA Expression in Cultured Brain Cells and in Rat Brain In Vivo.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.
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