Basic information
- Standard SMILES
O=C(O)c1ccccc1C(=O)c1ccccc1- InChIKey
FGTYTUFKXYPTML-UHFFFAOYSA-N- Molecular formula
- C14H10O3
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.06299418
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Benzoylbenzoic Acid
- IUPAC
- 2-benzoylbenzoic acid
- English name
- 2-Benzoylbenzoic acid
- Molecular formula
- C14H10O3
- Molecular weight
- 226.23
Names & synonyms
2-BENZOYLBENZOIC ACID85-52-9o-Benzoylbenzoic acidBenzoic acid, 2-benzoyl-Benzophenone-2-carboxylic acid2-CarboxybenzophenoneBenzoic acid, o-benzoyl-Benzophenone-2-carbonic acido-Carboxybenzophenone2-Benzoquinonecarboxylic acidOrtho-benzoylbenzoic acidSKP 10A
Show more names
OBBAskp10aAKOS BBS-00000803RARECHEM AL BO 1426o-benzoyl-benzoicaci2-benzoyl-benzoicaciOTAVA-BB BB7020401721
1N20Y812XWNSC-6646DTXSID6058924RefChem:465600DTXCID2048450201-612-22-BenzoYl-Benzoic AcidBENZOYLBENZOIC ACID
Database identifiers
- CAS
27458-06-6、85-52-9- PubChem CID
- 6813
- DTXSID
DTXSID6058924- ChEMBL
CHEMBL196812- UNII
- 1N20Y812XW
- EC Number
- 201-612-2
- Nikkaji
- J305.244C、J305.245A、J4.920D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzophenones
SpringerMaterials PropertiesCrystal structure
Color/FormTRICLINIC NEEDLES (WATER + 1)
Solubility
VERY SOL IN ALCOHOL & ETHER; SOL IN HOT BENZENE
SOL IN HOT WATER
Melting Point
127-129 °C
MP: 93.4 °C (+ WATER)
Physical DescriptionSolid; [HSDB] White or cream colored crystalline powder; [MSDSonline]
Other Experimental PropertiesUV: 1726 (Absorption Spectra in the UV and visible Regions, Academic Press, New York) /Benzoic acid, 3-benzoyl/
Physicochemical properties
- Melting point
- 126 · 126-129 °C (lit.)
- Boiling point
- 257 · 257-265 °C (lit.)
- Density
- 1.2022 · 1.2022 (rough estimate)
- refractive index
- 1.5767 · 1.5767 (estimate)
- Flash point
- 257 °C · 257°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 1 · pK1: 3.54 (25°C)
- form
- Crystalline Powder
- color
- Almost white to slightly beige
- Water Solubility
- 284 mg/L · 284mg/L at 20℃
- BRN
- 1107841 · 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
- 1.4 at · 1.4 at 35℃
- CAS DataBase Reference
- 85 · 85-52-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 N20Y812XW · 1N20Y812XW
- NIST Chemistry Reference
- 2 · Benzoic acid, 2-benzoyl-(85-52-9)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-benzoyl- (85-52-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 2 · 2
- RTECS
- 3600000 · DG3600000
- TSCA
- TSCA listed
- HS Code
- 29183000 · 29183000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazardous Substances Data
- 85 · 85-52-9(Hazardous Substances Data)
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 51.7% (62 of 120) of all reports.
Warning
H315 (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.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-benzoyl-
Status: Active Update: 31-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28396
Benzoic acid, 2-benzoyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (47.5%)
Toxicology
Non-Human Toxicity ExcerptsMAX DAILY DOSE TOLERATED IP IN MICE WAS 31 MG/KG. /FROM TABLE/
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG3600000
- hs_code
- 29183000
- Toxicity
- LD50 orl-rat: 4600 mg/kg GTPZAB 15(11),52,71
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- 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)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-benzoyl-: ACTIVE
Applications
Uses2-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.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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