2-Cyclopentyl-2-phenylacetic acid

HCID 98014

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Basic information

CAS: 3900-93-4
Standard SMILES: O=C(O)C(c1ccccc1)C1CCCC1
InChIKey: BCJIDGDYYYBNNB-UHFFFAOYSA-N
Molecular formula: C13H16O2
Average molar mass: 204.26 g/mol
Monoisotopic mass: 204.11502975

Overview

structure given in first source; a metabolite of cyclotropium

Names & identifiers

Preferred name: 2-Cyclopentyl-2-phenylacetic acid
IUPAC: 2-cyclopentyl-2-phenylacetic acid
English name: alpha-Phenylcyclopentaneacetic acid
Molecular formula: C13H16O2
Molecular weight: 204.27

Names & synonyms

3900-93-42-cyclopentyl-2-phenylacetic acidCyclopentylphenylacetic acidalpha-Phenylcyclopentaneacetic acidalpha-Phenylcyclopentylacetic acidAcetic acid, cyclopentylphenyl-DTXSID9088401856T1UCM052NSC-68311Benzeneacetic acid, alpha-cyclopentyl-RefChem:581104DTXCID50219403

Show more names

(2RS)-2-Cyclopentyl-2-phenylacetic AcidSKL637NSC 68311Glycopyrronium impurity KGlycopyrrolate Impurity 14Glycopyrrolate EP Impurity KA-CYCLOPENTYLPHENYLACETIC ACID

223-454-3cyclopentyl(phenyl)acetic acidalpha-Cyclopentylphenylacetic acidBenzeneacetic acid, .alpha.-cyclopentyl-MFCD00001379Acetic acid, cyclopentyphenyl-.alpha.-Phenylcyclopentaneacetic acidGlycopyrronium Bromide EP Impurity K

Database identifiers

CAS: 3900-93-4
PubChem CID: 98014
DTXSID: DTXSID90884018
UNII: 56T1UCM052
EC Number: 223-454-3
Nikkaji: J151.153J

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 213

Physicochemical properties

Melting point: 98 · 98-100 °C(lit.)
Boiling point: 302.76 °C · 302.76°C (rough estimate)
Density: 1.0404 · 1.0404 (rough estimate)
refractive index: 1.518 · 1.5180 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 50 mg/mL, · methanol: soluble50mg/mL, clear, colorless
form: powder to crystal
pka: 4.36 · 4.36±0.10(Predicted)
color: White to Light yellow to Light orange
Water Solubility: Insoluble in water.
BRN: 1956835 · 1956835
InChI: 1S/C13H16O2/c14-13(15)12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,15)
InChIKey: BCJIDGDYYYBNNB-UHFFFAOYSA-N
SMILES: OC(=O)C(C1CCCC1)c2ccccc2
CAS DataBase Reference: 3900 · 3900-93-4(CAS DataBase Reference)
FDA UNII: 56 T1UCM052 · 56T1UCM052
EPA Substance Registry System: Benzeneacetic acid, .alpha.-cyclopentyl- (3900-93-4)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
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 5 reports by companies from 2 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: 29163900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, .alpha.-cyclopentyl-: INACTIVE

Applications

UsesCyclopentylphenylacetic acid was used in the synthesis of:1-cyclopentyl-l-phenyl-2-(p-alkoxyphenyl)ethylenessoft ester analogs of anticholinergics