2-(pyren-1-yl)acetic acid

• ChemBase ID: 145258
• Molecular Formular: C18H12O2
• Molecular Mass: 260.28668
• Monoisotopic Mass: 260.08372962
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H12O2/c19-16(20)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-9H,10H2,(H,19,20)
• InChIKey: SDJCLYBBPUHKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyren-1-yl)acetic acid
• IUPAC Traditional name: pyren-1-ylacetic acid
• Synonyms: 1-Pyreneacetic acid; 1-芘乙酸

Database IDs

• CAS Number: 64709-55-3
• MDL Number: MFCD00192422
• PubChem SID: 24864431; 162239466
• PubChem CID: 186770

CALCULATED PROPERTIES

• Acid pKa: 4.985353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2915914
• LogD (pH = 7.4): 1.5374824
• Log P: 3.9216757
• Molar Refractivity: 78.0302 cm^3
• Polarizability: 33.844963 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H12O2

DETAILS

Sigma Aldrich - 392189

Packaging
1, 5 g in glass bottle