Basic information
- CAS
3029-19-4- Standard SMILES
O=Cc1ccc2ccc3cccc4ccc1c2c34- InChIKey
RCYFOPUXRMOLQM-UHFFFAOYSA-N- Molecular formula
- C17H10O
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.07316494
Overview
RN given refers to cpd with aldehyde group in position 1
Names & identifiers
- Preferred name
- 1-Pyrenecarboxaldehyde
- IUPAC
- pyrene-1-carbaldehyde
- English name
- 1-Pyrenecarboxaldehyde
- Molecular formula
- C17H10O
- Molecular weight
- 230.26
Names & synonyms
1-PYRENECARBOXALDEHYDE3029-19-41-Formylpyrene1-PyrenealdehydePyrene-1-aldehyde3-Formylpyrene3-Pyrenealdehyde3-Pyrenecarboxaldehyde1-Pyrene carboxaldehydeI9H95PVI1PDTXSID40184373RefChem:177481
Show more names
4-PyrenecarboxaldehydePyrenaldehyde1-Pyrenaldehyde1-PyrenecarboxaL
DTXCID50106864Pyrene-1-carbaldehyde3-Pyrenylaldehyde1-PyrenecarbaldehydeMFCD00004139pyrene-1-carboxaldehydeEINECS 221-196-6NSC 30811
Database identifiers
- CAS
3029-19-4- PubChem CID
- 232848
- DTXSID
DTXSID40184373- UNII
- I9H95PVI1P
- EC Number
- 221-196-6
- Nikkaji
- J135.022F
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 337
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
SpringerMaterials PropertiesAngular frequency
LogP4.23
Physical DescriptionYellow solid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 123 · 123-126 °C (lit.)
- Boiling point
- 312.25 °C · 312.25°C (rough estimate)
- Density
- 1.135 · 1.1350 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- yellow
- Water Solubility
Safety & regulation
GHS classification
GHS Classification
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UR2450200
- hs_code
- 29122990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
Description1-Pyrenecarboxaldehyde (PCA) is a bifunctional molecule containing a pyrene moiety and an aldehyde group. PCA can serve as a reducing agent capable of replacing toxic hydrazine in the chemical reduction of graphene oxide (GO). Numerous PCA molecules can be adsorbed onto the GO surface via strong π–π stacking and hydrophobic interactions between the pyrene moiety and the graphite plane. This successfully removes most of the oxygen-containing groups (such as epoxy and alkoxy groups) from the GO, thereby restoring the conjugated structure and electrical conductivity of graphene[6].
Uses1-Pyrenecarboxaldehyde is a important intermediate used in agrochemical, pharmaceutical and dyestuff field. It is used as a highly polarity-sensitive fluorophore for SNP typing.
UsesA novel base-discriminating fluorescent (BDF) compound: a highly polarity-sensitive fluorophore for SNP typing.
Upstream & downstream products
Upstream raw materials
Related reactions
9 records
Compound notes
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