HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Benzoylbenzoic Acid
OBBA · 2-CARBOXYBENZOPHENONE · skp10a · AKOS BBS-00000803 · RARECHEM AL BO 1426 · o-benzoyl-benzoicaci · 2-benzoyl-benzoicaci · o-Carboxybenzophenone
Identifiers & Physical Properties
| CAS No. | 27458-06-6 |
|---|---|
| Molecular formula | C14H10O3 |
| Average molar mass | 226.23 g/mol |
| Monoisotopic mass | 226.06299418 g/mol |
| SMILES | O=C(O)c1ccccc1C(=O)c1ccccc1 |
| InChIKey | FGTYTUFKXYPTML-UHFFFAOYSA-N |
| PubChem CID | 6813 |
| ChEMBL | CHEMBL196812 |
| EC No. | 201-612-2 |
| DTXSID | DTXSID6058924 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 292 |
| Chemical classes | Other Classes -> Benzophenones |
| SpringerMaterials Properties | Crystal structure |
| Color/Form | TRICLINIC NEEDLES (WATER + 1) |
| Solubility | VERY SOL IN ALCOHOL & ETHERSOL IN HOT BENZENESOL IN HOT WATERChloroform (Slightly), Methanol (Slightly)284mg/L at 20℃ |
| Melting point | 127-129 °CMP: 93.4 °C (+ WATER)126-129 °C (lit.) |
| Physical Description | Solid[HSDB] White or cream colored crystalline powder[MSDSonline] |
| Other Experimental Properties | UV: 1726 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /Benzoic acid, 3-benzoyl/ |
| Boiling point | 257-265 °C (lit.) |
| Density | 1.2022 (rough estimate) |
| Refractive index | 1.5767 (estimate) |
| Flash point | 257°C |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | pK1: 3.54 (25°C) |
| Physical state | Crystalline Powder |
| Color | Almost white to slightly beige |
| BRN | 1107841 |
| InChI | 1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) |
| InChIKey | FGTYTUFKXYPTML-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1C(=O)c2ccccc2 |
| LogP (partition coefficient) | 1.4 at 35℃ |
| CAS DataBase Reference | 85-52-9(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 1N20Y812XW |
| NIST Chemistry Reference | Benzoic acid, 2-benzoyl-(85-52-9) |
| EPA Substance Registry System | Benzoic acid, 2-benzoyl- (85-52-9) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36-37/39 |
| Water hazard class (WGK) | 2 |
| RTECS number | DG3600000 |
| TSCA inventory status | TSCA listed |
| Customs code | 29183000 |
| Storage class | 11 - Combustible Solids |
| Hazardous substances data | 85-52-9(Hazardous Substances Data) |
| Toxicity | LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 51.7% (62 of 120) of all reports.WarningH315 (47.5%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 120 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Benzoic acid, 2-benzoyl-Status: Active Update: 31-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28396Benzoic acid, 2-benzoyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | An irritant[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (47.5%) |
| Non-Human Toxicity Excerpts | MAX DAILY DOSE TOLERATED IP IN MICE WAS 31 MG/KG. /FROM TABLE/ |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| RTECS number | DG3600000 |
| Customs code | 29183000 |
| Toxicity | LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36-37/39 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| REACH registrations | Active |
| GHS precautionary statements | P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Hazardous substances data | 85-52-9(Hazardous Substances Data) |
Applications & Uses
Uses
2-Benzoylbenzoic Acid is a reagent that is used in the synthesis of BzATP Triethylammonium Salt, which is a selective P2X purinergic agonist. It is more potent than ATP at homodimeric P2X7 receptors.