Basic information
- CAS
117-34-0- Standard SMILES
O=C(O)C(c1ccccc1)c1ccccc1- InChIKey
PYHXGXCGESYPCW-UHFFFAOYSA-N- Molecular formula
- C14H12O2
- Average molar mass
- 212.24 g/mol
- Monoisotopic mass
- 212.08372962
Overview
Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It is functionally related to an acetic acid.
Names & identifiers
- Preferred name
- Diphenylacetic Acid
- IUPAC
- 2,2-diphenylacetic acid
- English name
- 2,2-Diphenylacetic acid
- Molecular formula
- C14H12O2
- Molecular weight
- 212.24
Names & synonyms
DIPHENYLACETIC ACID2,2-diphenylacetic acid117-34-0Diphenylethanoic acidBenzeneacetic acid, alpha-phenyl-alpha-phenylbenzeneacetic acid658NCZ0NKODTXSID0059453NSC-8742NSC-120417CHEBI:41967RefChem:588882
Show more names
DPAA2,2-diphenylacetateBiphenylacetic acid'LGC' (2406)iphenylaceticacidiphenyl-aceticaciRARECHEM AL BO 1083DiphenyleaceticAciddiphenylethanoicacid
DTXCID9033399204-185-0Acetic acid, diphenyl-Benzeneacetic acid, .alpha.-phenyl-MFCD00004251diphenyl acetic acidDiphenyl-acetic acidMethadone Impurity 26
Database identifiers
- CAS
117-34-0、51317-25-0- PubChem CID
- 8333
- DTXSID
DTXSID0059453- ChEMBL
CHEMBL1232181- ChEBI
CHEBI:41967- UNII
- 658NCZ0NKO
- EC Number
- 204-185-0
- Nikkaji
- J38.187J
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesDiamagnetic susceptibility
Vapor Pressure0.00000963 [mmHg]
Physical DescriptionSolid; [Merck Index] White powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 147 · 147-149 °C(lit.)
- Boiling point
- 195 °C · 195°C 25mm
- Density
- 1 · 1,257 g/cm3
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- refractive index
- 1.6 · 1.6000 (estimate)
- Flash point
- 195 °C/25mm · 195°C/25mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.13 g/l · 0.13g/l
- form
- Crystalline Powder
- pka
- 3.94 · 3.94(at 25℃)
- color
- White to creamy-white
- PH
- 3.8 · 3.8 (H2O, 20℃)(saturated solution)
- Water Solubility
- Slightly soluble in water(0.13g/L).
- Merck
- 14 · 14,3316
- BRN
- 1910978 · 1910978
- InChI
- 1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
- InChIKey
- PYHXGXCGESYPCW-UHFFFAOYSA-N
- SMILES
- OC(=O)C(c1ccccc1)c2ccccc2
- LogP
- 3.17 at · 3.17 at 25℃
- CAS DataBase Reference
- 117 · 117-34-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 658 NCZ0NKO · 658NCZ0NKO
- NIST Chemistry Reference
- Benzeneacetic acid, «alpha»-phenyl-(117-34-0)
- EPA Substance Registry System
- Benzeneacetic acid, .alpha.-phenyl- (117-34-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H412
- Precautionary statements
- 264 · P264-P270-P273-P280-P301+P312-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38-36/37/38
- Safety Statements
- 24 · 24/25-36/37-26
- WGK Germany
- 2 · 2
- RTECS
- 2515000 · AH2515000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
- Toxicity
- 50 · mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (52.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 23 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, .alpha.-phenyl-
Status: Active Update: 09-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25899
Diphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses changes in motor activity and ataxia in oral lethal-dose studies of mice and rats; Causes changes in erythrocyte count in 26-week intermittent oral studies of rats; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (52.2%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AH2515000
- hs_code
- 29163900
- Toxicity
- mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- risk_code
- 36/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36/37-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319-H412
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
- Precautionary statements
- P264-P270-P273-P280-P301+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, .alpha.-phenyl-: ACTIVE
Applications
UsesKinetic resolution of racemic 1-heteroarylalkanols by asymmetric esterification using diphenylacetic acid with pivalic anhydride and a chiral acyl-transfer catalyst is described. Molecular crystal of acridine and diphenylacetic acid and its absolute asymmetric photodecarboxylating condensation generates chirality in a two-component. The activation parameters for the racemization of a series of ortho-alkyl-substituted diphenylacetic acids are determined.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively.
Related reactions
1,779 records
Compound notes
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