4-[4-(2-Carboxybenzoyl)phenyl]butyric acid
Basic information
- CAS
80866-86-0- Standard SMILES
O=C(O)CCCc1ccc(C(=O)c2ccccc2C(=O)O)cc1- InChIKey
PBCSZTCIOAKNOF-UHFFFAOYSA-N- Molecular formula
- C18H16O5
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.09977361
Names & identifiers
- Preferred name
- 4-[4-(2-Carboxybenzoyl)phenyl]butyric acid
- IUPAC
- 2-[4-(3-carboxypropyl)benzoyl]benzoic acid
- English name
- 4-[4-(2-Carboxybenzoyl)phenyl]butyric acid
- Molecular formula
- C18H16O5
- Molecular weight
- 312.32
Names & synonyms
80866-86-04-[4-(2-Carboxybenzoyl)phenyl]butyric acid2-[4-(3-carboxypropyl)benzoyl]benzoic acid2-(4-(3-Carboxypropyl)benzoyl)benzoic acid2-[[4-(3-carboxypropyl)phenyl]-oxomethyl]benzoic acid4-(2-Carboxybenzoyl)benzenebutyric acidEINECS 279-590-9CBiol_000216CBiol_000239CHEMBL82883SCHEMBL503666PBCSZTCIOAKNOF-UHFFFAOYSA-N
Show more names
4-(2-Carboxybenzoyl)benzenebutanoic acidBenzenebutanoic acid, 4-(2-carboxybenzoyl)-
DTXSID301001597ICCB2_000216ICCB2_000239DB-056471NS000615282-[4-(3-Carboxy-propyl)-benzoyl]-benzoic acid2-[4-(4-hydroxy-4-oxo-butyl)benzoyl]benzoic acid4-[4-(2-Carboxybenzoyl)phenyl]butyric acid, 98%
Database identifiers
- CAS
80866-86-0- PubChem CID
- 3008366
- DTXSID
DTXSID301001597- ChEMBL
CHEMBL82883- EC Number
- 279-590-9
- Nikkaji
- J320.328J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 437
Physicochemical properties
- Melting point
- 151 · 151-154 °C(lit.)
- form
- solid
- InChI
- 1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
- InChIKey
- PBCSZTCIOAKNOF-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCc1ccc(cc1)C(=O)c2ccccc2C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses4-[4-(2-Carboxybenzoyl)phenyl]butyric acid may be used in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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