7,7-Dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazole
Basic information
- CAS
20108-84-3- Standard SMILES
CC1(C)CCCc2conc21- InChIKey
ZIBFPCFRGMMYQR-UHFFFAOYSA-N- Molecular formula
- C9H13NO
- Average molar mass
- 151.21 g/mol
- Monoisotopic mass
- 151.09971404
Names & identifiers
- Preferred name
- 7,7-Dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazole
- IUPAC
- 7,7-dimethyl-5,6-dihydro-4H-2,1-benzoxazole
- English name
- 2,1-Benzisoxazole,4,5,6,7-tetrahydro-7,7-dimethyl-(8CI,9CI)
- Molecular formula
- C9H13NO
- Molecular weight
- 151.21
Names & synonyms
20108-84-37,7-Dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazole7,7-dimethyl-5,6-dihydro-4H-2,1-benzoxazoleNSC317327DTXSID00317529NSC-317327DB-2807182,1-Benzisoxazole, 4,5,6,7-tetrahydro-7,7-dimethyl-2,1-Benzisoxazole,4,5,6,7-tetrahydro-7,7-dimethyl-(8CI,9CI)
Database identifiers
- CAS
20108-84-3- PubChem CID
- 330253
- DTXSID
DTXSID00317529
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Boiling point
- 116 °C · 116 °C(Press: 38 Torr)
- Density
- 1.003 · 1.003±0.06 g/cm3(Predicted)
- pka
- -1.07 · -1.07±0.40(Predicted)
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Compound notes
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