pyrene-1-carbaldehyde

• ChemBase ID: 79710
• Molecular Formular: C17H10O
• Molecular Mass: 230.2607
• Monoisotopic Mass: 230.07316494
• SMILES: O=Cc1ccc2ccc3c4c2c1ccc4ccc3
• Canonical SMILES: O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
• InChIKey: RCYFOPUXRMOLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrene-1-carbaldehyde
• IUPAC Traditional name: 1-pyrenealdehyde
• Synonyms: 1-Formylpyrene; Pyrene-1-carboxaldehyde; 1-Pyrenealdehyde; 1-Pyrenecarbaldehyde; 3-Formylpyrene; 3-Pyrenealdehyde; 3-Pyrenecarboxaldehyde; 3-Pyrenylaldehyde; NSC 30811; 1-Pyrenecarboxaldehyde; Pyrene-1-carbaldehyde; 1-Pyrenecarboxaldehyde; 1-芘甲醛

Database IDs

• CAS Number: 3029-19-4
• EC Number: 221-196-6
• MDL Number: MFCD00004139
• Beilstein Number: 1874889
• PubChem SID: 162044473; 24848624; 24888025
• PubChem CID: 232848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.99643
• LogD (pH = 7.4): 3.99643
• Log P: 3.99643
• Molar Refractivity: 73.3066 cm^3
• Polarizability: 31.712961 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 123-126 °C(lit.); 123-126°C; 125-128 °C; 125-128°C

Safety Information

• Storage Warning: Air Sensitive; Mutagenic/Irritant/Air Sensitive/Store under Argon
• RTECS: UR2450200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 99%
• Grade: for fluorescence; purum
• Empirical Formula (Hill Notation): C17H10O

DETAILS

Sigma Aldrich - 144037

Packaging
10, 50 g in poly bottle

Toronto Research Chemicals - P989200

A novel base-discriminating fluorescent (BDF) compound: a highly polarity-sensitive fluorophore for SNP typing.

REFERENCES

• Shtivelman, E., et al.: Cell, 47, 2771 (1986)
• Krasnowska, E., et al.: Biophys J., 74, 1984 (1986)
• Cohen, B., et al.: Science, 296, 1700 (1986)
• Okamoto, A., et al.: Chem. Bio. Chem., 5, 958 (1986)