1-Phenylcyclopentanecarboxylic acid

HCID 66167CAS 77-55-4
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C1(c2ccccc2)CCCC1
InChIKey
RHPCYZLXNNRRMB-UHFFFAOYSA-N
Molecular formula
C12H14O2
Average molar mass
190.24 g/mol
Monoisotopic mass
190.09937969

Names & identifiers

Preferred name
1-Phenylcyclopentanecarboxylic acid
IUPAC
1-phenylcyclopentane-1-carboxylic acid
English name
1-Phenylcyclopentanecarboxylic acid
Molecular formula
C12H14O2
Molecular weight
190.24

Names & synonyms

1-Phenylcyclopentanecarboxylic acid77-55-41-Phenyl-1-cyclopentanecarboxylic acid1-Phenylcyclopentane-1-carboxylic acidCyclopentanecarboxylic acid, 1-phenyl-1-Phenyl-cyclopentanecarboxylic acid1-PHENYLCYCLOPENTAN-1-CARBOXYLIC ACIDR28U7T7UPLEINECS 201-037-7NSC-19462RHPCYZLXNNRRMB-UHFFFAOYSA-DTXSID00227811
Show more names
PHENYLCYCLOPENTANECARBOXYLIC ACIDAKOS BC-0226ASISCHEM D50957RARECHEM AL BO 1511Pentoverine impurity 12.Phenylcyclopentanoic acidPentoxyverine EP Impurity APentoxyverine impurity A CRSPHENYLCYCLOPENTANECARBOXLICACID
NSC 19462RefChem:76990DTXCID50150302201-037-7InChI=1/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)RHPCYZLXNNRRMB-UHFFFAOYSA-NMFCD00001372Cyclopentanecarboxylicacid, 1-phenyl-

Database identifiers

CAS
77-55-4
PubChem CID
66167
DTXSID
DTXSID00227811
ChEMBL
CHEMBL554543
UNII
R28U7T7UPL
EC Number
201-037-7
Nikkaji
J36.121F

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Melting point
159 · 159-161 °C(lit.)
Boiling point
285.75 °C · 285.75°C (rough estimate)
Density
1.0486 · 1.0486 (rough estimate)
refractive index
1.497 · 1.4970 (estimate)
storage temp.
2 · 2-8°C
solubility
slightly sol. in Methanol

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 3 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
hs_code
29163990
risk_code
36/37/38-34
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses1-Phenyl-1-cyclopentanecarboxylic acid was used to prepare precursors required for solid phase synthesis of isoxazole and isoxazoline derivatives.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Related reactions

54 records
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Linked notes

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