CAS 24463-15-8 1-Pyrenemethanol (HCID 104977)

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Basic information

CAS: 24463-15-8
Standard SMILES: OCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: NGDMLQSGYUCLDC-UHFFFAOYSA-N
Molecular formula: C17H12O
Average molar mass: 232.28 g/mol
Monoisotopic mass: 232.088815

Names & identifiers

Preferred name: 1-Pyrenemethanol
IUPAC: pyren-1-ylmethanol
English name: 1-Pyrenemethanol
Molecular formula: C17H12O
Molecular weight: 232.28

Names & synonyms

1-Pyrenemethanol24463-15-81-HydroxymethylpyrenePyrenemethanolC76UX3EH8MDTXSID901792191-hydroxymethyl-pyrenRefChem:76049DTXCID70101710pyren-1-ylmethanol1-Pyrenylmethanol1-(Hydroxymethyl)pyrene

Show more names

JACS-24463-15-8Pyrene-1-methanol3-Pyrenylmethanol1-Pyrenemethanol>(1-Pyrenyl)methanol

MFCD00029252(PYREN-1-YL)METHANOL(1-pyrenyl)methanolCCRIS 65101-Pyrenemethanol; 1-(1-Hydroxymethyl)pyrene; 1-Hydroxymethylpyrenepyrenylmethan-1-ol1-Pyrenylmethanol #1-Pyrenemethanol, 98%

Database identifiers

CAS: 24463-15-8
PubChem CID: 104977
DTXSID: DTXSID90179219
ChEMBL: CHEMBL1743299
UNII: C76UX3EH8M
Nikkaji: J346.057F

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 313

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 123 · 123-126 °C (lit.)
Boiling point: 455.2 · 455.2±14.0 °C(Predicted)
Density: 1.321 · 1.321±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 14.36 · 14.36±0.10(Predicted)
color: Pale Green to Yellow
InChI: InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2
InChIKey: NGDMLQSGYUCLDC-UHFFFAOYSA-N
SMILES: C1(CO)=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1
CAS DataBase Reference: 24463 · 24463-15-8(CAS DataBase Reference)

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: UR2457242
hs_code: 29062990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/Metabolites1-hydroxymethylpyrene has known human metabolites that include 1-Sulfooxymethylpyrene.

Applications · 2 items

Uses1-Pyrenemethanol (cas# 24463-15-8) is a compound useful in organic synthesis.

Uses1-Pyrenemethanol can be used:For the synthesis of pincer-like benzene-bridged fluorescent selective sensor for adenosine-5′-triphosphate (ATP) detection.As a starting material for the synthesis of pyrene-end poly(glycidyl methacrylate) polymer.As an initiator for the synthesis of pyrene core star polymers.For the synthesis of 1-pyrenecarboxaldehyde, an important intermediate in pharmaceutical and agrochemical fields.