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 Number	3900-93-4
PubChem CID	98014
IUPAC Name	2-cyclopentyl-2-phenylacetic acid
Molecular Formula	C13H16O2
Molecular Weight	204.26
XLogP	3.6
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	213

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

CAS: 3900-93-4

CID: 98014

Formula: C13H16O2

MW: 204.26

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	204.26
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	204.115029749
Monoisotopic Mass	204.115029749
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	213
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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A-Phenylcyclopentaneacetic acid

Chemical Information

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