phenanthrene-9-carbaldehyde

• ChemBase ID: 150724
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: c1ccc2c(c1)cc(c1c2cccc1)C=O
• Canonical SMILES: O=Cc1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H
• InChIKey: QECIGCMPORCORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthrene-9-carbaldehyde
• IUPAC Traditional name: phenanthrene-9-carbaldehyde
• Synonyms: 9-Phenanthraldehyde; 9-Phenanthrenaldehyde; 9-Phenanthrenecarbaldehyde; NSC 1932; 9-Formylphenanthrene; Phenanthrene-9-carboxaldehyde; 9-Phenanthrenecarboxaldehyde; 9-甲醛菲

Database IDs

• CAS Number: 4707-71-5
• EC Number: 225-194-6
• MDL Number: MFCD00001175
• Beilstein Number: 511309
• PubChem SID: 24898165; 162244885; 24887198
• PubChem CID: 78437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6647017
• LogD (pH = 7.4): 3.6647017
• Log P: 3.6647017
• Molar Refractivity: 65.5424 cm^3
• Polarizability: 27.49818 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 100-102 °C; 100-103 °C(lit.); 100-103°C

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C15H10O

DETAILS

Sigma Aldrich - P11603

Packaging
2.5, 10 g in glass bottle

Toronto Research Chemicals - F700885

Phenanthrene derivative used to make fluorescent probes.

REFERENCES

• Panda, G., et al.: Bioorg. Med. Chem., 12, 5269 (2004)
• Panda, G., et al.: Eur. J. Med. Chem., 42, 410 (2004)
• Nakagawa-Goto, K., et al.: J. Med. Chem., 51, 3297 (2004)