2-(4-(1,1-Dimethylethyl)benzoyl)benzoic acid
Basic information
- CAS
146-81-6- Standard SMILES
CC(C)(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1- InChIKey
KFTGETZSJFJXEO-UHFFFAOYSA-N- Molecular formula
- C18H18O3
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.12559443
Names & identifiers
- Preferred name
- 2-(4-(1,1-Dimethylethyl)benzoyl)benzoic acid
- IUPAC
- 2-(4-tert-butylbenzoyl)benzoic acid
- English name
- 2-[4-(1,1-dimethylethyl)benzoyl]benzoic acid
- Molecular formula
- C18H18O3
- Molecular weight
- 282.33
Names & synonyms
2-(4-tert-butylbenzoyl)benzoic acidBenzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-2-[4-(1,1-dimethylethyl)benzoyl]benzoic acidCR4TB3CHW3EINECS 205-680-42-(4-(1,1-Dimethylethyl)benzoyl)benzoic acid2-(4-tert-Butyl-benzoyl)-benzoic acidBenzoic acid, 2-(4-(1,1-dimethylethyl)benzoyl)-DTXSID1059731RefChem:197587DTXCID2034752146-81-6
Show more names
o-(p-tert-Butylbenzoyl)benzoic acid
UNII-CR4TB3CHW3SCHEMBL11176158SCHEMBL29550462KFTGETZSJFJXEO-UHFFFAOYSA-NAKOS009144669DB-239660NS00024806
Database identifiers
- CAS
146-81-6- PubChem CID
- 67357
- DTXSID
DTXSID1059731- UNII
- CR4TB3CHW3
- EC Number
- 205-680-4
- Nikkaji
- J22.397B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Melting point
- 152 · 152-153 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
- Boiling point
- 462.7 · 462.7±38.0 °C(Predicted)
- Density
- 1.144 · 1.144±0.06 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.36(Predicted)
- FDA UNII
- 4 TB3CHW3 · CR4TB3CHW3
- EPA Substance Registry System
- 2 · Benzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]- (146-81-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-[4-(1,1-dimethylethyl)benzoyl]-: INACTIVE
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Compound notes
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