Grundinformationen
- Standard-SMILES
O=C(O)c1ccc(Cl)nc1- InChIKey
UAWMVMPAYRWUFX-UHFFFAOYSA-N- Summenformel
- C6H4ClNO2
- Durchschnittliche Molmasse
- 157,55 g/mol
- Monoisotopische Masse
- 156,9930561
Namen und Bezeichner
- Bevorzugter Name
- 6-Chloronicotinic acid
- IUPAC
- 6-chloropyridine-3-carboxylic acid
- Lokaler Name
- 6-Chlornicotinsaeure
- Englischer Name
- 6-Chloronicotinic acid
- Summenformel
- C6H4ClNO2
- Molmasse
- 157.55
Namen und Synonyme
6-Chloronicotinic acid5326-23-86-Chloropyridine-3-carboxylic acid6-Chloro-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 6-chloro-DTXSID6063775NSC-27799V0U0120ARefChem:104444DTXCID2041381226-201-56-Chloro-nicotinic acid
Weitere Namen anzeigen
6-Chloronicotinic acid (6-CNA)2－chloro－5－pyrdinecarboxylic acid2-chloropyridine-5-carboxylic acid6-ChL6-ChloronicotiTIMTEC-BB SBB004004RARECHEM AL BO 07296 - chlorine niacin6-Chloronicotinic ac
MFCD000062416-Chloronicotinicacid6-chloro nicotinic acidacetamiprid TP3UNII-99V0U0120Aimidacloprid TP2NSC 277EINECS 226-201-5
Datenbank-Bezeichner
- CAS
5326-23-8- PubChem CID
- 79222
- DTXSID
DTXSID6063775- ChEMBL
CHEMBL1723657- ChEBI
CHEBI:180996- UNII
- 99V0U0120A
- EC Number
- 226-201-5
- Nikkaji
- J212G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 50,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 140
Physikochemische Eigenschaften
- Schmelzpunkt
- 190 °C · 190 °C (dec.)(lit.)
- Siedepunkt
- 241.15 °C · 241.15°C (rough estimate)
- Dichte
- 0.5 · 0.5
- Brechungsindex
- 1.587 · 1.5870 (estimate)
- Flammpunkt
- 192 °C · 192°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- deionized water: soluble
- Aggregatzustand
- Crystalline Powder
- pka
- 3.24 · 3.24±0.10(Predicted)
- Farbe
- Off-white to beige
- Wasserlöslichkeit
- Soluble in water (2 mg/ml at 20°C), ethanol, methanol, DMSO, and slightly soluble in chloroform.
- Decomposition
- 192 · 192 ºC
- BRN
- 115993 · 115993
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
- InChIKey
- UAWMVMPAYRWUFX-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(Cl)nc1
- CAS Datenbank
- 5326 · 5326-23-8(CAS DataBase Reference)
- NIST chemische Informationen
- 6 · 6-Chloronicotinic acid(5326-23-8)
- EPA chemische Informationen
- 6 · 6-Chloronicotinic acid (5326-23-8)
Sicherheit und Regulatorisches
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 (98.7%): 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 76 reports by companies from 8 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
Regulatory InformationCommission Regulation No 844/2012
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.7%)
Regulatorische Informationen
Regulatory InformationCommission Regulation No 844/2012
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
General Manufacturing Information3-Pyridinecarboxylic acid, 6-chloro-: ACTIVE
Anwendungen
Verwenden6-Chloronicotinic acid is used as building block for different chemical synthesis. It is an intermediate for the synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAFV600E inhibitors, and novel DNA-gyrase B inhibitors.
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Ergänzende Hinweise
DefinitionChEBI: 6-Chloronicotinic acid is a member of pyridines and an aromatic carboxylic acid.
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