1-methylpyrene

• ChemBase ID: 155934
• Molecular Formular: C17H12
• Molecular Mass: 216.27718
• Monoisotopic Mass: 216.09390038
• SMILES: Cc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
• InChIKey: KBSPJIWZDWBDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrene
• IUPAC Traditional name: 1-methylpyrene
• Synonyms: 1-Methylpyrene

Database IDs

• CAS Number: 2381-21-7
• EC Number: 219-178-8
• MDL Number: MFCD00014329
• Beilstein Number: 1868500
• PubChem SID: 24885876; 162250072
• PubChem CID: 16932

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.797349
• LogD (pH = 7.4): 4.797349
• Log P: 4.797349
• Molar Refractivity: 71.7638 cm^3
• Polarizability: 31.761574 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; chloroform: soluble; DMSO: soluble
• Melting Point: 72-74 °C(lit.)
• Fluorescence: λex 340 nm; λem 486 nm in chloroform; λex 346 nm; λem 378 nm in DMSO

Safety Information

• RTECS: UR2460000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C17H12

DETAILS

Sigma Aldrich - 69025

Analysis Note
In addition to the emission maximum at 378 nm, there are lower maxima at 398, 420 and 445 nm
Other Notes
Fluorescent probe for the determination of micellar aggregation number1