Basic information
- CAS
94206-84-5- Standard SMILES
Cc1ccc2nc(CCl)[n+]([O-])c(-c3ccccc3)c2c1- InChIKey
WFFWEEOVGFHGGZ-UHFFFAOYSA-N- Molecular formula
- C16H13ClN2O
- Average molar mass
- 284.74 g/mol
- Monoisotopic mass
- 284.0716407
Names & identifiers
- Preferred name
- 2-Chloromethyl-6-methyl-4-phenyl-quinazoline 3-oxide
- IUPAC
- 2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium
- English name
- 2-(ChloroMethyl)-6-Methyl-4-phenyl-quinazoline 3-Oxide
- Molecular formula
- C16H13ClN2O
- Molecular weight
- 284.74
Names & synonyms
94206-84-52-Chloromethyl-6-methyl-4-phenyl-quinazoline 3-oxideDTXSID20353404RefChem:259524DTXCID303044672-(Chloromethyl)-6-methyl-4-phenyl-quinazoline 3-Oxide2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-iumMLS001207284CHEMBL1518416AKOS000636749SMR000505112DB-301959
Show more names
Quinazoline, 2-(chloromethyl)-6-methyl-4-phenyl-, 3-oxide
EU-0033914ST50336580SR-010003110412-(chloromethyl)-6-methyl-4-phenylquinazolin-3-olSR-01000311041-12-(Chloromethyl)-6-methyl-3-oxo-4-phenyl-3lambda~5~-quinazoline
Database identifiers
- CAS
94206-84-5- PubChem CID
- 739596
- DTXSID
DTXSID20353404- ChEMBL
CHEMBL1518416
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 38.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 322
Experimental & physicochemical properties
Solubility27.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 152 · 152-153 °C
- Boiling point
- 479.8 · 479.8±47.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- solubility
- Dichloromethane, Ethyl Acetate
- form
- Solid
- pka
- -0.79 · -0.79±0.48(Predicted)
- color
- Yellow
Chemistry & industry
Applications
UsesChlordiazepoxide intermediate.
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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