Benzonitrile, 3-bromo-5-tert-butyl-4-hydroxy-
Basic information
- CAS
4910-06-9- Standard SMILES
CC(C)(C)c1cc(C#N)cc(Br)c1O- InChIKey
VNGBEYAOVIWICC-UHFFFAOYSA-N- Molecular formula
- C11H12BrNO
- Average molar mass
- 254.12 g/mol
- Monoisotopic mass
- 253.01023
Names & identifiers
- Preferred name
- Benzonitrile, 3-bromo-5-tert-butyl-4-hydroxy-
- IUPAC
- 3-bromo-5-tert-butyl-4-hydroxybenzonitrile
- English name
- 3-Bromo-5-tert-butyl-4-hydroxybenzonitrile
- Molecular formula
- C11H12BrNO
- Molecular weight
- 254.12
Names & synonyms
3-Bromo-5-tert-butyl-4-hydroxybenzonitrile4910-06-9K2TH8D4DRPBENZONITRILE, 3-BROMO-5-tert-BUTYL-4-HYDROXY-NSC-203309DTXSID10197692RefChem:1079344DTXCID70120183NSC203309NSC 203309BRN 3090988UNII-K2TH8D4DRP
Show more names
SCHEMBL10766961WLN: NCR DQ CE EX1&1&14-10-00-00733 (Beilstein Handbook Reference)3-Bromo-5-(1,1-dimethylethyl)-4-hydroxybenzonitrileBenzonitrile, 3-bromo-5-(1,1-dimethylethyl)-4-hydroxy-
Database identifiers
- CAS
4910-06-9- PubChem CID
- 21018
- DTXSID
DTXSID10197692- UNII
- K2TH8D4DRP
- Nikkaji
- J49.121G
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Boiling point
- 285.9 · 285.9±40.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 7.69 · 7.69±0.23(Predicted)
- FDA UNII
- 2 TH8D4DRP · K2TH8D4DRP
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…