Grundinformationen
- CAS
5417-17-4- Standard-SMILES
COc1ccc(C=O)c(Cl)c1OC- InChIKey
SAWHDJTZESXNMM-UHFFFAOYSA-N- Summenformel
- C9H9ClO3
- Durchschnittliche Molmasse
- 200,62 g/mol
- Monoisotopische Masse
- 200,0240218
Namen und Bezeichner
- Bevorzugter Name
- 2-Chloroveratraldehyde
- IUPAC
- 2-chloro-3,4-dimethoxybenzaldehyde
- Lokaler Name
- 2-Chlorveratrumaldehyd
- Englischer Name
- 2-Chloroveratraldehyde
- Summenformel
- C9H9ClO3
- Molmasse
- 200.62
Namen und Synonyme
2-ChloroveratraldehydeEINECS 226-515-2DTXSID30202515NSC 7375RefChem:470546DTXCID60125006226-515-22-Chloro-3,4-dimethoxybenzaldehyde5417-17-4MFCD00084942Benzaldehyde, 2-chloro-3,4-dimethoxy-NSC7375
Weitere Namen anzeigen
TIMTEC-BB SBB003539Vanillin Impurity 202-ChlorveratrumaldehydLABOTEST-BB LT011475972‐Chlorovanillin methyl ether2-Chloro-3,4-dimethoxybenzalde2-CHLORO-3,4-DIMETHOXYBENZALDE 98%
NSC-73752-chloro-3,4-dimethoxy-benzaldehydeSCHEMBL736351STK503612AKOS005171630AC-7640SY048280C1997
Datenbank-Bezeichner
- CAS
5417-17-4- PubChem CID
- 79445
- DTXSID
DTXSID30202515- UNII
- CKN4YMM777
- EC Number
- 226-515-2
- Nikkaji
- J217.990C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 174
Physikochemische Eigenschaften
- Schmelzpunkt
- 71 · 71-74 °C (lit.)
- Siedepunkt
- 300.9 · 300.9±37.0 °C(Predicted)
- Dichte
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Pale Yellow
- BRN
- 2109344 · 2109344
- InChI
- InChI=1S/C9H9ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3
- InChIKey
- SAWHDJTZESXNMM-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(OC)C(OC)=C1Cl
- CAS Datenbank
- 5417 · 5417-17-4(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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29124900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden2-Chloro-3,4-dimethoxybenzaldehyde is a useful reagent in the synthesis of the human TLR4 agonist euodenine A. 2-Chloro-3,4-dimethoxybenzaldehyde is also used as a reagent in the synthesis of novel 2-methoxyacylhydrazones as potent, selective PDE10A inhibitors with activity in animal models of schizophrenia.
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