Basic information
- CAS
59886-90-7- Standard SMILES
Cc1c(Cl)cc[n+]([O-])c1C- InChIKey
MCUYHRNUDDANSO-UHFFFAOYSA-N- Molecular formula
- C7H8ClNO
- Average molar mass
- 157.6 g/mol
- Monoisotopic mass
- 157.02944156
Names & identifiers
- Preferred name
- 4-Chloro-2,3-dimethyl-1-oxidopyridin-1-ium
- IUPAC
- 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium
- English name
- 4-Chloro-2,3-dimethylpyridine 1-oxide
- Molecular formula
- C7H8ClNO
- Molecular weight
- 157.6
Names & synonyms
4-Chloro-2,3-dimethyl-1-oxidopyridin-1-iumRefChem:520849611-910-859886-90-74-CHLORO-2,3-DIMETHYLPYRIDINE 1-OXIDE4-chloro-2,3-dimethylpyridine n-oxide4-Chloro-2,3-dimethylpyridine-N-oxidePyridine, 4-chloro-2,3-dimethyl-, 1-oxide2,3-Dimethyl-4-chloropyridine N-oxide4-Chloro-2,3-dimethyl-pyridine 1-oxide4-chloro-2,3-dimethylpyridin-1-ium-1-olateLansoprazole Impurity 30
Show more names
NSC 27526nsc 275262Lansoprazole-154-Chloro-2,3-dimethyRabeprazole Impurity 40Lansoprazole Impurity 57Lansoprazole Impurity B-9Lansoprazole EP Impurity 163-DiMethyl-4-chloropyridine N-oxide2,3-DiMethyl-4-chloropyridne-n-oxide
MFCD064111252,3-DIMETHYL 4-CHLORO PYRIDINE N-OXIDE4-Chloro-2,3-dimethylpyridine1-oxideSCHEMBL7124322,3-DIMETHYL-4-CHLOROPYRIDINEN-OXIDENSC2752624-chlor-2,3-dimethylpyridine-N-oxideNSC-275262
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 25.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Melting point
- 103 · 103-105°C
- Boiling point
- 338.5 °C · 338.5°C
- Density
- 1.19 · 1.19
- vapor pressure
- 0.346 Pa · 0.346Pa at 25℃
- Flash point
- 158.5 °C · 158.5°C
- storage temp.
- Room temperature.
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 1.28 · 1.28±0.10(Predicted)
- color
- Pale Yellow to Light Beige
- InChI
- InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3
- InChIKey
- MCUYHRNUDDANSO-UHFFFAOYSA-N
- SMILES
- C1(C)[N+]([O-])=CC=C(Cl)C=1C
- LogP
- 0.4 at · 0.4 at 25℃
- CAS DataBase Reference
- 59886 · 59886-90-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07,GHS08
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.
Danger
H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 19-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7934
Hazard Classes and CategoriesAcute Tox. 4 (93%)
Safety data
- hs_code
- 29333990
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- safety_code
- 24/25
- Hazard statements
- H315-H319-H341
- REACH Registrations
- Active
- Precautionary statements
- P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405
Chemistry & industry
Applications
UsesAn intermediate in the synthesis of rabeprazole (R070500).
Upstream & downstream products
Upstream raw materials
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
74 records
Compound notes
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