pyrene-1-carboxylic acid

• ChemBase ID: 148470
• Molecular Formular: C17H10O2
• Molecular Mass: 246.2601
• Monoisotopic Mass: 246.06807956
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C17H10O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,18,19)
• InChIKey: HYISVWRHTUCNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrene-1-carboxylic acid
• IUPAC Traditional name: pyrene-1-carboxylic acid
• Synonyms: 1-Pyrenecarboxylic acid; 1-芘甲酸

Database IDs

• CAS Number: 19694-02-1
• MDL Number: MFCD00192424
• Beilstein Number: 2375854
• PubChem SID: 162242645; 24864390
• PubChem CID: 125395

CALCULATED PROPERTIES

• Acid pKa: 3.6075249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.053412
• LogD (pH = 7.4): 0.6011116
• Log P: 3.9415104
• Molar Refractivity: 73.9788 cm^3
• Polarizability: 31.98273 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-272 °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: 97%
• Empirical Formula (Hill Notation): C17H10O2

DETAILS

Sigma Aldrich - 391581

Application
Functionalized pyrene for synthesis.
Packaging
1 g in glass bottle