Triphenylacetic acid

HCID 68992CAS 595-91-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N
Molecular formula: C20H16O2
Average molar mass: 288.3 g/mol
Monoisotopic mass: 288.11502975

Names & identifiers

Preferred name: Triphenylacetic acid
IUPAC: 2,2,2-triphenylacetic acid
English name: Triphenylacetic acid
Molecular formula: C20H16O2
Molecular weight: 288.35

Names & synonyms

Triphenylacetic acid595-91-5Acetic acid, triphenyl-AMG3VF7EBLNSC-61Benzeneacetic acid, alpha,alpha-diphenyl-DTXSID80208204RefChem:191894DTXCID60130695209-873-42,2,2-triphenylacetic acidMFCD00004185

Show more names

TriphenylacetateTRITYLFORMIC ACIDTIMTEC-BB SBB008604Triphenylaceticacid,99%Lactic Acid Impurity 57Triphenylacetic acid 99%Triphenylacetic acid, HPLC 99%

triphenyl acetic acidNSC 612,2,2-triphenyl-acetic acidAI3-05839CHEMBL271207HMS561C19Benzeneacetic acid, .alpha.,.alpha.-diphenyl-BDBM50371393

Database identifiers

CAS: 595-91-5
PubChem CID: 68992
DTXSID: DTXSID80208204
ChEMBL: CHEMBL271207
UNII: AMG3VF7EBL
EC Number: 209-873-4
Nikkaji: J135.397G

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 312

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 270 · 270-273 °C (lit.)
Boiling point: 390.57 °C · 390.57°C (rough estimate)
Density: 1.0992 · 1.0992 (rough estimate)
refractive index: 1.758 · 1.7580 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Fine Crystalline Powder
pka: 1 · pK1:3.96 (25°C)
color: White to beige
InChI: InChI=1S/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)
InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)(C1C=CC=CC=1)(C1C=CC=CC=1)C(=O)O
CAS DataBase Reference: 595 · 595-91-5(CAS DataBase Reference)
FDA UNII: 3 VF7EBL · AMG3VF7EBL
NIST Chemistry Reference: Triphenylacetic acid(595-91-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 · Aquatic Chronic 4

Safety & regulation

GHS classification

GHS Classification · 3 items

H413 (95.6%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAquatic Chronic 4 (95.6%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29163900
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Aquatic Chronic 4
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses2,2,2-Triphenylacetic Acid is used in preparation of Rhodium(II) Tetramethyl-benzenedipropioate complex, other Carboxylate complexes, and their catalytic activity.