Basic information
- CAS
96409-47-1- Standard SMILES
CC(C)(C)C(O)c1nc2ccccc2s1- InChIKey
CADSICHODYBFCG-UHFFFAOYSA-N- Molecular formula
- C12H15NOS
- Average molar mass
- 221.32 g/mol
- Monoisotopic mass
- 221.08743528
Names & identifiers
- Preferred name
- 1-(1,3-Benzothiazol-2-yl)-2,2-dimethyl-1-propanol
- IUPAC
- 1-(1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-ol
- English name
- 2-Benzothiazolemethanol,alpha-(1,1-dimethylethyl)-(9CI)
- Molecular formula
- C12H15NOS
- Molecular weight
- 221.3186
Names & synonyms
1-(1,3-benzothiazol-2-yl)-2,2-dimethyl-1-propanol1-(1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-ol96409-47-1SCHEMBL6408284CADSICHODYBFCG-UHFFFAOYSA-NDA-307181-(Benzo[d]thiazol-2-yl)-2,2-dimethylpropan-1-ol1-(benzothiazol-2-yl)-2,2-dimethylpropan-1-ol2-Benzothiazolemethanol, α-(1,1-dimethylethyl)-2-Benzothiazolemethanol,alpha-(1,1-dimethylethyl)-(9CI)
Database identifiers
- CAS
96409-47-1- PubChem CID
- 13444761
- Nikkaji
- J2.704.592H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Melting point
- 110 · 110-111 °C
- Boiling point
- 324.3 · 324.3±25.0 °C(Predicted)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- pka
- 12.73 · 12.73±0.20(Predicted)
Chemistry & industry
Suppliers1 total
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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