4-(Pivaloyloxy)benzoic acid
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Basic information
- CAS
86068-43-1- Standard SMILES
CC(C)(C)C(=O)Oc1ccc(C(=O)O)cc1- InChIKey
HDPCDSVIGNIWKD-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 4-(Pivaloyloxy)benzoic acid
- IUPAC
- 4-(2,2-dimethylpropanoyloxy)benzoic acid
- English name
- Benzoic acid, 4-(2,2-dimethyl-1-oxopropoxy)-
- Molecular formula
- C12
- Molecular weight
- 222.24
Names & synonyms
4-(Pivaloyloxy)benzoic acid4-pivaloyloxybenzoic acid86068-43-1p-pivaloyloxybenzoic acidSCHEMBL386689HDPCDSVIGNIWKD-UHFFFAOYSA-NCS-0435435Benzoic acid, 4-(2,2-dimethyl-1-oxopropoxy)-
Database identifiers
- CAS
86068-43-1- PubChem CID
- 33699028
- Nikkaji
- J2.349.092G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- HS Code
- 9999999999 · 9999999999
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
- hs_code
- 9999999999
Related reactions
2 records
Compound notes
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