CAS 19694-02-1 1-Pyrenecarboxylic acid (HCID 125395)

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Basic information

CAS: 19694-02-1
Standard SMILES: O=C(O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: HYISVWRHTUCNCS-UHFFFAOYSA-N
Molecular formula: C17H10O2
Average molar mass: 246.26 g/mol
Monoisotopic mass: 246.06807956

Overview

structure in first source

Names & identifiers

Preferred name: 1-Pyrenecarboxylic acid
IUPAC: pyrene-1-carboxylic acid
English name: 1-Pyrenecarboxylic acid
Molecular formula: C17H10O2
Molecular weight: 246.26

Names & synonyms

1-Pyrenecarboxylic acid19694-02-1RefChem:77200pyrene-1-carboxylic acid1-PyrenecarboxylicacidMFCD00192424C17H10O21-PCASCHEMBL2429581-Pyrenecarboxylic acid, 97%STK368429AKOS005444390

Show more names

RARECHEM AL BE 0667pyrene-1-carboxylicaci1-PyrenecarboxylicAcid>1-Pyrenecarboxylic acid 97%1-Pyrenecarboxylic Acid pure, 97%PYRENE-1-CARBOXYLIC ACID FOR FLUOR- &1-PYRENECARBOXYLIC ACID FOR FLUORESCENCE 98+%

AS-39365BP-23763SY052628CS-0111088P1687pyrenecarboxylic acidFT-0700690A853413

Database identifiers

CAS: 19694-02-1
PubChem CID: 125395
DTXSID: DTXSID90941453
Nikkaji: J1.001.968K

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 377

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 270 · 270-272 °C (lit.)
Boiling point: 329.26 °C · 329.26°C (rough estimate)
Density: 1.2132 · 1.2132 (rough estimate)
refractive index: 1.477 · 1.4770 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMF: soluble
pka: 3.49 · 3.49±0.30(Predicted)
form: powder to crystal
color: Light yellow to Yellow to Green
BRN: 2375854 · 2375854
InChI: InChI=1S/C17H10O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,18,19)
InChIKey: HYISVWRHTUCNCS-UHFFFAOYSA-N

Safety & regulation

Safety data

F: 8
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29163990
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesPCA can be used in the surface modification of graphene and carbon nanotubes (CNTs), which can further be used for a variety of electronic applications.

General Description1-Pyrenecarboxylic acid (PCA) is a polyaromatic derivative that has an amphiphilic characteristic. It is a fluorophore that shows absorption spectra in the UV region. PCA has a carboxylic acid group that attaches with pyrene nucleus. It can be used as a sensitizer that facilitates the electron transport from one medium to another.