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3029-19-4 molecular structure
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pyrene-1-carbaldehyde

ChemBase ID: 79710
Molecular Formular: C17H10O
Molecular Mass: 230.2607
Monoisotopic Mass: 230.07316494
SMILES and InChIs

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

Cite this record

CBID:79710 http://www.chembase.cn/molecule-79710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3029-19-4
EC Number
221-196-6
MDL Number
MFCD00004139
Beilstein Number
1874889
PubChem SID
24848624
24888025
162044473
PubChem CID
232848

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.99643  LogD (pH = 7.4) 3.99643 
Log P 3.99643  Molar Refractivity 73.3066 cm3
Polarizability 31.712961 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)
Apperance
yellow expand Show data source
Melting Point
123-126 °C(lit.) expand Show data source
123-126°C expand Show data source
125-128 °C expand Show data source
125-128°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Mutagenic/Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
UR2450200 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C17H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 144037 external link
Packaging
10, 50 g in poly bottle
Toronto Research Chemicals - P989200 external link
A novel base-discriminating fluorescent (BDF) compound: a highly polarity-sensitive fluorophore for SNP typing.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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