Basic information
- CAS
85-57-4- Standard SMILES
O=C(O)c1ccccc1C(=O)c1ccc(O)cc1- InChIKey
YGTUPRIZNBMOFV-UHFFFAOYSA-N- Molecular formula
- C14H10O4
- Average molar mass
- 242.23 g/mol
- Monoisotopic mass
- 242.0579088
Overview
Hibenzate is a small molecule drug. Hibenzate has a monoisotopic molecular weight of 242.06 Da.
Names & identifiers
- Preferred name
- 2-(4-Hydroxybenzoyl)benzoic acid
- IUPAC
- 2-(4-hydroxybenzoyl)benzoic acid
- English name
- 2-(4-Hydroxybenzoyl)benzoic acid
- Molecular formula
- C14H10O4
- Molecular weight
- 242.23
Names & synonyms
2-(4-Hydroxybenzoyl)benzoic acid85-57-4Phthalein acido-(p-Hydroxybenzoyl)benzoic acidBenzoic acid, 2-(4-hydroxybenzoyl)-HibenzateBENZOIC ACID, o-(p-HYDROXYBENZOYL)-NSC-57609NSC-122980U7255OO1G6DTXSID0075360RefChem:1061255
Show more names
AKOS B028764phthaleinacidImpurity KHBBo-(p-hydroxybenzoyl)benzoicacido-(p-hydroxybenzoyl)-benzoicaci2-(4-hydroxybenzoyl)-benzoicaci2-(4-hydroxybenzoyI)benzoic acid
DTXCID2048454201-616-4Hybenzoate2-[(4-hydroxyphenyl)carbonyl]benzoic acidBenzoic acid, p-(p-hydroxybenzoyl)-MFCD00016507CHEMBL845252-(4-Hydroxy-benzoyl)-benzoic acid
Database identifiers
- CAS
85-57-4- PubChem CID
- 6814
- DTXSID
DTXSID0075360- ChEMBL
CHEMBL84525
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 318
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 213 °C · 213 °C
- Boiling point
- 512.6 · 512.6±35.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Powder
- pka
- 3.35 · 3.35±0.36(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
- InChIKey
- YGTUPRIZNBMOFV-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1C(=O)C1=CC=C(O)C=C1
- CAS DataBase Reference
- 85 · 85-57-4(CAS DataBase Reference)
- FDA UNII
- 7255 OO1G6 · U7255OO1G6
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Applications
Description2-(4-Hydroxybenzoyl)benzoic acid is a white crystalline powder. It is sparingly soluble in water but soluble in organic solvents like ethanol and acetone. The compound has a melting point range of approximately 245-250 ℃. The synthesis of 2-(4-Hydroxybenzoyl)benzoic acid involves the reaction of 4-hydroxybenzoic acid (also known as p-hydroxybenzoic acid) with benzoyl chloride or benzoyl anhydride. The reaction occurs through an acylation process where the benzoyl group is added to the benzene ring of the 4-hydroxybenzoic acid. This compound has potential applications in various fields, including pharmaceuticals and materials science. It can serve as a building block for synthesising other organic compounds or as a starting material for preparing pharmaceutical intermediates. Additionally, it may exhibit certain properties that make it useful in developing materials or coatings.
Upstream & downstream products
Downstream products
Suppliers93 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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