3-tert-Butylsalicylic acid
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Basic information
- CAS
16094-30-7- Standard SMILES
CC(C)(C)c1cccc(C(=O)O)c1O- InChIKey
ZAAMQANODYDRDF-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 3-tert-Butylsalicylic acid
- IUPAC
- 3-tert-butyl-2-hydroxybenzoic acid
- English name
- 3-tert-butylsalicylic acid
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
3-tert-Butylsalicylic acid16094-30-73-tert-butyl-2-hydroxybenzoic acid3-(tert-butyl)-2-hydroxybenzoic acid3-(1,1-Dimethylethyl)-2-hydroxybenzoic acidEINECS 240-257-8NSC1091123-t-butylhydroxybenzoic acidSCHEMBL39311SCHEMBL6851744SCHEMBL30638079DTXSID00167041
Show more names
2-Hydroxy-3-tert-butylbenzoic acidBenzoic acid, 3-(1,1-dimethylethyl)-2-hydroxy-
MB01609NSC 109112NSC-109112DS-007160NS00025246Benzoic acid,3-(1,1-dimethylethyl)-2-hydroxy-AK-928/12487016
Database identifiers
- CAS
16094-30-7- PubChem CID
- 85280
- DTXSID
DTXSID00167041- EC Number
- 240-257-8
- Nikkaji
- J286.818K
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 304.4 · 304.4±35.0 °C(Predicted)
- Density
- 1.162 · 1.162±0.06 g/cm3(Predicted)
- pka
- 3.07 · 3.07±0.10(Predicted)
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Related reactions
1 records
Compound notes
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