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A-Phenylcyclopentaneacetic acid

CAT: 0286-P10570-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
3900-93-4
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00001379
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

2-Cyclopentyl-2-phenylacetic acid

structure given in first source; a metabolite of cyclotropium

CAS Number3900-93-4
PubChem CID98014
IUPAC Name2-cyclopentyl-2-phenylacetic acid
Molecular FormulaC13H16O2
Molecular Weight204.26
XLogP3.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity213
SMILES
C1CCC(C1)C(C2=CC=CC=C2)C(=O)O
InChI
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
Chemical Structure
2D Structure
2D structure of 2-Cyclopentyl-2-phenylacetic acid
CAS: 3900-93-4
CID: 98014
Formula: C13H16O2
MW: 204.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.26
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass204.115029749
Monoisotopic Mass204.115029749
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity213
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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