4-Fluoro-1,3-benzothiazole-2-carbonitrile
Basic information
- CAS
169776-13-0- Standard SMILES
N#Cc1nc2c(F)cccc2s1- InChIKey
IWBFTQCPELGDKX-UHFFFAOYSA-N- Molecular formula
- C8H3FN2S
- Average molar mass
- 178.19 g/mol
- Monoisotopic mass
- 178.00009744
Names & identifiers
- Preferred name
- 4-Fluoro-1,3-benzothiazole-2-carbonitrile
- IUPAC
- 4-fluoro-1,3-benzothiazole-2-carbonitrile
- English name
- 2-Benzothiazolecarbonitrile,4-fluoro-(9CI)
- Molecular formula
- C8H3FN2S
- Molecular weight
- 178.19
Names & synonyms
169776-13-04-Fluoro-1,3-benzothiazole-2-carbonitrileDTXSID50440679RefChem:292722DTXCID003915014-Fluorobenzo[d]thiazole-2-carbonitrile2-Benzothiazolecarbonitrile,4-fluoro-(9CI)SCHEMBL30874518AKOS0063090372-Benzothiazolecarbonitrile, 4-fluoro-DB-269779
Database identifiers
- CAS
169776-13-0- PubChem CID
- 10487545
- DTXSID
DTXSID50440679- Nikkaji
- J666.337K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Boiling point
- 297.9 · 297.9±32.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- -3.71 · -3.71±0.10(Predicted)
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Related reactions
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Compound notes
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