1-Hydroxypyrene
Basic information
- CAS
5315-79-7- Standard SMILES
Oc1ccc2ccc3cccc4ccc1c2c34- InChIKey
BIJNHUAPTJVVNQ-UHFFFAOYSA-N- Molecular formula
- C16H10O
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.07316494
Overview
1-Hydroxypyrene is a member of pyrenes.
Names & identifiers
- Preferred name
- 1-Hydroxypyrene
- IUPAC
- pyren-1-ol
- English name
- 1-Hydroxypyrene
- Molecular formula
- C16H10O
- Molecular weight
- 218.25
Names & synonyms
1-HYDROXYPYRENEPyren-1-ol5315-79-71-Pyrenol3-HydroxypyreneDTXSID1038298N2H6O5V707NSC-30968DTXCID9018298RefChem:433191624-224-91,5-dihydropyren-1-ol
Show more names
1-HPNSC 309683-Pyrenol1-Hydropyrene1-Hydroxypyrene>
pyrenolhydroxypyreneMFCD000445431-Hydroxy pyreneBIDD:GT0133SCHEMBL218996CS-W014791NCGC00248108-01
Database identifiers
- CAS
5315-79-7、63021-84-1- PubChem CID
- 21387
- DTXSID
DTXSID1038298- ChEMBL
CHEMBL3184813- ChEBI
CHEBI:34093- UNII
- N2H6O5V707
- EC Number
- 624-224-9
- Nikkaji
- J353.424C
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 300
Experimental & physicochemical properties
PolymersPolycyclic aromatic compound
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point180 °C
Physical DescriptionSolid
Collision Cross Section
141.9 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID1038298]
149.26 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
148 Ų [M-H]-
Physicochemical properties
- Melting point
- 179 · 179-182 °C (lit.)
- Boiling point
- 298.94 °C · 298.94°C (rough estimate)
- Density
- 1.1146 · 1.1146 (rough estimate)
- refractive index
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 40 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%)
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UR2845000
- hs_code
- 29029090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Cellular LocationsMembrane
Uses & manufacturing
UsesThis is a toxic chemical found in cigarettes or generated by tobacco combustion.
Applications
UsesFound in humane urine after exposure to coal tar and a coal derived product.
Uses1-Hydroxypyrene is suitable for use in following studies:To investigate the fast detection and quantification of 1-hydroxypyrene in tissue extracts from Nereis diversicolor exposed to sediment-associated pyrene by a simple fluorometric method.To investigate the effects of genetic polymorphisms of the cytochrome P450 1A1 (CYP1A1) and 2E1 (CYP2E1) and glutathione S-transferases mu (GSTM1) and theta (GSTT1) on urinary 1-hydroxypyrene and 2-naphthol levels in aircraft maintenance workers.To examine the the PAH exposure of cokery workers in an Estonian oil shale processing plant.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
2 records
Compound notes
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