pyren-1-ylmethanol

• ChemBase ID: 145382
• Molecular Formular: C17H12O
• Molecular Mass: 232.27658
• Monoisotopic Mass: 232.088815
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)CO
• Canonical SMILES: OCc1ccc2c3c1ccc1c3c(cc2)ccc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: pyren-1-ylmethanol
• IUPAC Traditional name: pyren-1-ylmethanol
• Synonyms: 1-Pyrenemethanol; 1-(1-Hydroxymethyl)pyrene; 1-Hydroxymethylpyrene; 1-Pyrenemethanol; 1-芘甲醇

Database IDs

• CAS Number: 24463-15-8
• MDL Number: MFCD00029252
• PubChem SID: 162239588; 24864285
• PubChem CID: 104977

CALCULATED PROPERTIES

• Acid pKa: 15.125388
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5165777
• LogD (pH = 7.4): 3.5165777
• Log P: 3.5165777
• Molar Refractivity: 73.5385 cm^3
• Polarizability: 32.280014 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 118-120°C; 123-126 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H12O

DETAILS

Sigma Aldrich - 389439

Packaging
1 g in glass bottle
10 g in poly bottle