Diphenylpropionic acid (HCID 64798)

Names & identifiers

Preferred name: Diphenylpropionic acid
IUPAC: 3,3-diphenylpropanoic acid
English name: 3,3-Diphenylpropionic acid
Molecular formula: C15H14O2
Molecular weight: 226.27

Names & synonyms

3,3-Diphenylpropionic acid606-83-7Diphenylpropionic acid3,3-DiphenylpropanoatePropionic acid, 3,3-diphenyl-NSC-6797DTXSID1060554AI3-036658N5P6K2EGBRefChem:485620DTXCID3042845210-125-4

Show more names

RARECHEM AL BO 0715TIMTEC-BB SBB007721BenzhydrylaceticacidDiphenylpropionic aci3,3-Dipenylpropionicacid3,3-Diphenylpropanoicacid

3,3-Diphenylpropanoic acidbeta-Phenylbenzenepropanoic acidMFCD00002717.beta.-Phenylbenzenepropanoic acidBenzenepropanoic acid, .beta.-phenyl-Hydrocinnamic acid, beta-phenyl-3,3 diphenylpropionic acid3,3-Diphenyl-propionic acid

Database identifiers

CAS: 606-83-7
PubChem CID: 64798
DTXSID: DTXSID1060554
ChEMBL: CHEMBL1897989
UNII: 8N5P6K2EGB
EC Number: 210-125-4
Nikkaji: J23.152E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 151 · 151-154 °C (lit.)
Boiling point: 327.88 °C · 327.88°C (rough estimate)
Density: 1.0891 · 1.0891 (rough estimate)
refractive index: 1.653 · 1.6530 (estimate)
Flash point: 113 °C · 113 °C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Crystalline Powder
pka: 4.45 · 4.45±0.10(Predicted)
color: White to light yellow
Water Solubility: slightly soluble
BRN: 1912506 · 1912506
InChI: 1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)
InChIKey: BZQGAPWJKAYCHR-UHFFFAOYSA-N
SMILES: OC(=O)CC(c1ccccc1)c2ccccc2
CAS DataBase Reference: 606 · 606-83-7(CAS DataBase Reference)
FDA UNII: 8 N5P6K2EGB · 8N5P6K2EGB
NIST Chemistry Reference: Benzenepropanoic acid, «beta»-phenyl-(606-83-7)
EPA Substance Registry System: 3 · 3,3-Diphenylpropionic acid (606-83-7)
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+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-37/39-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenepropanoic acid, .beta.-phenyl-: ACTIVE

Applications

Uses3,3-Diphenylpropionic Acid is used in the preparation of steroid 5α-reductase inhibiting acylpiperidines. It can also be used in the preparation of calpain-inhibitory piptidyl α-ketoacids and esters.