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4707-71-5 molecular structure
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phenanthrene-9-carbaldehyde

ChemBase ID: 150724
Molecular Formular: C15H10O
Molecular Mass: 206.2393
Monoisotopic Mass: 206.07316494
SMILES and InChIs

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

Cite this record

CBID:150724 http://www.chembase.cn/molecule-150724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4707-71-5
EC Number
225-194-6
MDL Number
MFCD00001175
Beilstein Number
511309
PubChem SID
24887198
24898165
162244885
PubChem CID
78437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6647017  LogD (pH = 7.4) 3.6647017 
Log P 3.6647017  Molar Refractivity 65.5424 cm3
Polarizability 27.49818 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
100-102 °C expand Show data source
100-103 °C(lit.) expand Show data source
100-103°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P11603 external link
Packaging
2.5, 10 g in glass bottle
Toronto Research Chemicals - F700885 external link
Phenanthrene derivative used to make fluorescent probes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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