3-Hydroxy-5-isoxazolylmethyl chloride
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Basic information
- CAS
2682-41-9- Standard SMILES
O=c1cc(CCl)o[nH]1- InChIKey
DZYGNTRDQYBNTF-UHFFFAOYSA-N- Molecular formula
- C4H4ClNO2
- Average molar mass
- 133.53 g/mol
- Monoisotopic mass
- 132.9930561
Names & identifiers
- Preferred name
- 3-Hydroxy-5-isoxazolylmethyl chloride
- IUPAC
- 5-(chloromethyl)-1,2-oxazol-3-one
- English name
- 5-(chloromethyl)-3-isoxazolol
- Molecular formula
- C4H4ClNO2
- Molecular weight
- 133.53
Names & synonyms
2682-41-93-hydroxy-5-isoxazolylmethyl chloride5-(chloromethyl)-1,2-oxazol-3-one5-(Chloromethyl)isoxazol-3(2H)-one5-(chloromethyl)-1,2-oxazol-3-ol5-(chloromethyl)-3-isoxazololSCHEMBL16928625-chloromethyl-3-hydroxyisoxazoleDZYGNTRDQYBNTF-UHFFFAOYSA-NAKOS006374856MS-1410EN300-243336
Show more names
3(2H)-Isoxazolone, 5-(chloromethyl)-
Database identifiers
- CAS
2682-41-9- PubChem CID
- 5142927
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- 97 · 97-101 °C
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- pka
- 11.86 · 11.86±0.40(Predicted)
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Compound notes
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