3-Methoxy-1,2-benzisothiazole
Basic information
- CAS
40991-38-6- Standard SMILES
COc1nsc2ccccc12- InChIKey
UEFUDKGNYZGKGW-UHFFFAOYSA-N- Molecular formula
- C8H7NOS
- Average molar mass
- 165.21 g/mol
- Monoisotopic mass
- 165.02483502
Names & identifiers
- Preferred name
- 3-Methoxy-1,2-benzisothiazole
- IUPAC
- 3-methoxy-1,2-benzothiazole
- English name
- 3-Methoxy-1,2-benzisothiazole
- Molecular formula
- C8H7NOS
- Molecular weight
- 165.21
Names & synonyms
3-METHOXY-1,2-BENZISOTHIAZOLE1,2-Benzisothiazole, 3-methoxy-DTXSID8074940RefChem:280300DTXCID1039842UEFUDKGNYZGKGW-UHFFFAOYSA-N3-methoxy-1,2-benzothiazole40991-38-6SCHEMBL8140189Ziprasidone Impurity 283-methoxy-1,2-benzoisothiazole
Database identifiers
- CAS
40991-38-6- PubChem CID
- 38736
- DTXSID
DTXSID8074940- Nikkaji
- J133.642H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Boiling point
- 187.5 · 187.5±23.0 °C(Predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Predicted)
- pka
- 2.06 · 2.06±0.30(Predicted)
- EPA Substance Registry System
- 3 · 3-Methoxy-1,2-benzisothiazole (40991-38-6)
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
1 records
Compound notes
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