CAS 1518-84-9 2-Cyclopentylphenol (HCID 80285)

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Basic information

CAS: 1518-84-9
Standard SMILES: Oc1ccccc1C1CCCC1
InChIKey: JHEKSKQMOBLXQS-UHFFFAOYSA-N
Molecular formula: C11H14O
Average molar mass: 162.23 g/mol
Monoisotopic mass: 162.10446507

Names & identifiers

Preferred name: 2-Cyclopentylphenol
IUPAC: 2-cyclopentylphenol
English name: 2-CYCLOPENTYLPHENOL
Molecular formula: C11H14O
Molecular weight: 162.23

Names & synonyms

2-Cyclopentylphenol1518-84-9Phenol, 2-cyclopentyl-EINECS 216-179-5NSC 407789AI3-22765DTXSID20164875RefChem:471032DTXCID5087366216-179-5Phenol, o-cyclopentyl-MFCD00009952

Show more names

2-Cyclophentyl Phenol2-Cyclopentylphenol, 98+%2-CYCLOPENTYLPHENOL, TECH., 95%2-Cyclopentylphenol, o-cyclopentyl-2-Cyclopentylphenol technical grade, 95%

CHEMBL111194NSC-407789o-Cyclopentylphenolo-Cyclopentylphenol; 2-Cyclopentylphenol; NSC 407789; o-Cyclopentylphenol;o-cyclopentyl-phenol2-cyclopentyl phenol2-Cyclopentyl-phenolJ8GB7MQJ8S

Database identifiers

CAS: 1518-84-9
PubChem CID: 80285
DTXSID: DTXSID20164875
ChEMBL: CHEMBL111194
ChEBI: CHEBI:167798
UNII: J8GB7MQJ8S
EC Number: 216-179-5
Nikkaji: J206.728E

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 34 · 34-35 °C(lit.)
Boiling point: 148 · 148-150 °C18 mm Hg(lit.)
Density: 0.9411 · 0.9411 (rough estimate)
refractive index: 20 · n20/D 1.555(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Acetonitrile (Slightly), Chloroform (Slightly), Methanol (Slightly)
pka: 10.51 · 10.51±0.30(Predicted)
form: Liquid
color: Clear colorless to pale yellow
InChI: 1S/C11H14O/c12-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2
InChIKey: JHEKSKQMOBLXQS-UHFFFAOYSA-N
SMILES: Oc1ccccc1C2CCCC2
FDA UNII: 8 GB7MQJ8S · J8GB7MQJ8S
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29071990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335

Chemistry & industry

Applications

UsesAn intermediate of Penbutolol (P220500), an antihypertensive agent.

Uses2-Cyclopentylphenol has been used in the synthesis of:optically active (S)-penbutolol (antihypertensive drug) via Sharpless asymmetric dihydroxylation(S)-1-(2,3-epoxypropoxy)-2-chloro-5-methyl-benzene