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101327-84-8 molecular structure
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1-nitronaphthalene-2-carbaldehyde

ChemBase ID: 144701
Molecular Formular: C11H7NO3
Molecular Mass: 201.17818
Monoisotopic Mass: 201.04259309
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc(c2[N+](=O)[O-])C=O
Canonical SMILES:
O=Cc1ccc2c(c1[N+](=O)[O-])cccc2
InChI:
InChI=1S/C11H7NO3/c13-7-9-6-5-8-3-1-2-4-10(8)11(9)12(14)15/h1-7H
InChIKey:
XQIMHJNMEFIADP-UHFFFAOYSA-N

Cite this record

CBID:144701 http://www.chembase.cn/molecule-144701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitronaphthalene-2-carbaldehyde
IUPAC Traditional name
1-nitronaphthalene-2-carbaldehyde
Synonyms
1-Nitro-2-naphthaldehyde
1-硝基-2-萘醛
CAS Number
101327-84-8
MDL Number
MFCD03427164
PubChem SID
24879478
162238913
PubChem CID
4576022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
555592 external link Add to cart Please log in.
Data Source Data ID
PubChem 4576022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.615209  LogD (pH = 7.4) 2.615209 
Log P 2.615209  Molar Refractivity 56.4169 cm3
Polarizability 21.590775 Å3 Polar Surface Area 62.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-110 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
O2NC10H6CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 555592 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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