CAS 25739-23-5 4-(2-Phenylethynyl)benzoic acid (HCID 4308903)

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Basic information

CAS: 25739-23-5
Standard SMILES: O=C(O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OGZUGPOTBGMCLE-UHFFFAOYSA-N
Molecular formula: C15H10O2
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.06807956

Names & identifiers

Preferred name: 4-(2-Phenylethynyl)benzoic acid
IUPAC: 4-(2-phenylethynyl)benzoic acid
English name: 4-Phenylethynyl-benzoic acid
Molecular formula: C15H10O2
Molecular weight: 222.24

Names & synonyms

4-(2-phenylethynyl)benzoic AcidRefChem:512737801-532-34-(phenylethynyl)benzoic acid25739-23-54-Phenylethynyl-benzoic acid4-phenylethynylbenzoic acidMFCD00438677RARECHEM AL BO 16524-(2-Phenylethynyl)-benzoic acidBenzoic acid, 4-(phenylethynyl)-4-(phenylethynyl)benzoicacid

Show more names

Albb-005706AKOS B025059ART-CHEM-BB B0250595,6-dihydro-7H-thieno[3,2-b]pyran-7-one·?Benzoic acid, 4-?(2-?phenylethynyl)?-

4-phenylethynyl benzoic acidAKOS BAR-2464SCHEMBL240832SCHEMBL402518SCHEMBL5497692SCHEMBL6514875CHEMBL3548948DTXSID80401793

Database identifiers

CAS: 25739-23-5
PubChem CID: 4308903
DTXSID: DTXSID80401793
ChEMBL: CHEMBL3548948
EC Number: 801-532-3
Nikkaji: J706.836K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 319

Physicochemical properties

Melting point: 220.5 · 220.5-221.0 °C(Solv: ethanol (64-17-5))
Boiling point: 407.3 · 407.3±28.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.08 · 4.08±0.10(Predicted)
Appearance: Light brown to gray Solid
Symbol(GHS): 5 · GHS05,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H341-H290
Precautionary statements: 501 · P501-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2916399090
Signal word: Danger
Symbol(GHS): GHS05,GHS08
hazard_class: IRRITANT
Hazard statements: H314-H341-H290
Precautionary statements: P501-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405

Chemistry & industry

Applications

Uses4-(Phenylethynyl)benzoic Acid is a reagent in the preparation og hGPR54 agonists which may be used in the modulation of testosterone levels in male mammals.