2-(1-Methyl-butoxy)-benzothiazole
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Basic information
- CAS
322761-90-0- Standard SMILES
CCCC(C)Oc1nc2ccccc2s1- InChIKey
XMIAAPBFEALTIX-UHFFFAOYSA-N- Molecular formula
- C12H15NOS
- Average molar mass
- 221.32 g/mol
- Monoisotopic mass
- 221.08743528
Names & identifiers
- Preferred name
- 2-(1-Methyl-butoxy)-benzothiazole
- IUPAC
- 2-pentan-2-yloxy-1,3-benzothiazole
- English name
- Benzothiazole, 2-(1-methylbutoxy)- (9CI)
- Molecular formula
- C12H15NOS
- Molecular weight
- 221.32
Names & synonyms
SCHEMBL12371903SCHEMBL30422957AKOS0243259892-(1-METHYL-BUTOXY)-BENZOTHIAZOLEBenzothiazole, 2-(1-methylbutoxy)-Benzothiazole, 2-(1-methylbutoxy)- (9CI)
Database identifiers
- CAS
322761-90-0- PubChem CID
- 4059532
- EC Number
- 161-813-5
- Nikkaji
- J1.178.559J
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Boiling point
- 299.9 · 299.9±23.0 °C(Predicted)
- Density
- 1.125 · 1.125±0.06 g/cm3(Predicted)
- pka
- 2.01 · 2.01±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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