2,2-Diphenylpropionic acid

HCID 79676

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Basic information

CAS: 5558-66-7
Standard SMILES: CC(C(=O)O)(c1ccccc1)c1ccccc1
InChIKey: ODELFXJUOVNEFZ-UHFFFAOYSA-N
Molecular formula: C15H14O2
Average molar mass: 226.27 g/mol
Monoisotopic mass: 226.09937969

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 2,2-Diphenylpropionic acid
IUPAC: 2,2-diphenylpropanoic acid
English name: 2,2-DIPHENYLPROPIONIC ACID
Molecular formula: C15H14O2
Molecular weight: 226.27

Names & synonyms

2,2-Diphenylpropionic acid5558-66-7GG6PED9U1MNSC-82164DTXSID40204126RefChem:441529DTXCID40126617226-924-62,2-Diphenylpropanoic acidMFCD00004189EINECS 226-924-62.2-Diphenyl propionic acid

Show more names

TIMTEC-BB SBB000663RARECHEM AL BO 00752,2-diphenylpropanoate2,2-DiphenylpropionicAci2,2-DiphenylpropionicAcid>2,2-Diphenylpropionic acid,97%Benzeneacetic acid, a-methyl-a-phenyl-

2,2-Diphenylpropanoic acid #alpha,alpha-Diphenylpropionic acidHMS1539J09.alpha.,.alpha.-Diphenylpropionic acidD1778Benzeneacetic acid, .alpha.-methyl-.alpha.-phenyl-Z1124125495NSC82164

Database identifiers

CAS: 5558-66-7
PubChem CID: 79676
DTXSID: DTXSID40204126
UNII: GG6PED9U1M
EC Number: 226-924-6
Nikkaji: J149.897E

Properties

Computed structural properties

XLogP: 2.7
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: 242

Experimental & physicochemical properties

LogP2.69

Physicochemical properties

Melting point: 172 · 172-175 °C (lit.)
Boiling point: 300 °C · 300 °C (lit.)
Density: 1.0891 · 1.0891 (rough estimate)
refractive index: 1.653 · 1.6530 (estimate)
storage temp.: Store at room temperature
pka: 4.78 · 4.78±0.10(Predicted)
form: powder to crystal
color: White to Almost white
InChI: 1S/C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)
InChIKey: ODELFXJUOVNEFZ-UHFFFAOYSA-N
SMILES: CC(C(O)=O)(c1ccccc1)c2ccccc2
CAS DataBase Reference: 5558 · 5558-66-7(CAS DataBase Reference)
FDA UNII: 6 PED9U1M · GG6PED9U1M
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.