Basic information
- CAS
40507-94-6- Standard SMILES
O=c1oc2cc(Cl)ccc2n1CCl- InChIKey
DNIHQVLDLSLGQP-UHFFFAOYSA-N- Molecular formula
- C8H5Cl2NO2
- Average molar mass
- 218.03 g/mol
- Monoisotopic mass
- 216.9697338
Names & identifiers
- Preferred name
- 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone
- IUPAC
- 6-chloro-3-(chloromethyl)-1,3-benzoxazol-2-one
- English name
- 6-chloro-3-(chloromethyl)benzoxazol-2(3H)-one
- Molecular formula
- C8H5Cl2NO2
- Molecular weight
- 218.04
Names & synonyms
40507-94-6Chloromethyl-6-chlorobenzoxazoloneJBL39AG5UG2(3H)-BENZOXAZOLONE, 6-CHLORO-3-(CHLOROMETHYL)-DTXSID601935236-CHLORO-3-(CHLOROMETHYL)-2(3H)-BENZOXAZOLONERefChem:1073874DTXCID00116014254-947-16-Chloro-3-(chloromethyl)benzoxazol-2(3H)-one6-chloro-3-(chloromethyl)benzo[d]oxazol-2(3H)-oneEINECS 254-947-1
Show more names
Chloromethyl-6-chlorobenzoxyazolone
BRN 1214147UNII-JBL39AG5UGSCHEMBL10991734DNIHQVLDLSLGQP-UHFFFAOYSA-NNS000221516-CHLORO-3-(CHLOROMETHYL)BENZOXAZOLINONE6-Chloro-3-(chloromethyl)-1,3-benzoxazol-2(3H)-one
Database identifiers
- CAS
40507-94-6- PubChem CID
- 38504
- DTXSID
DTXSID60193523- UNII
- JBL39AG5UG
- EC Number
- 254-947-1
- Nikkaji
- J332.434F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Boiling point
- 319.2 · 319.2±52.0 °C(Predicted)
- Density
- 1.54 · 1.540±0.06 g/cm3(Predicted)
- pka
- -1.76 · -1.76±0.20(Predicted)
- FDA UNII
- 39 AG5UG · JBL39AG5UG
Chemistry & industry
Suppliers1 total
青州达丰进出口有限公司16773308882 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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