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351002-94-3 molecular structure
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4-butoxy-3-nitrobenzaldehyde

ChemBase ID: 141956
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
CCCCOc1ccc(cc1[N+](=O)[O-])C=O
Canonical SMILES:
CCCCOc1ccc(cc1[N+](=O)[O-])C=O
InChI:
InChI=1S/C11H13NO4/c1-2-3-6-16-11-5-4-9(8-13)7-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3
InChIKey:
XWQYYXDQELBGLI-UHFFFAOYSA-N

Cite this record

CBID:141956 http://www.chembase.cn/molecule-141956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butoxy-3-nitrobenzaldehyde
IUPAC Traditional name
4-butoxy-3-nitrobenzaldehyde
Synonyms
4-Butoxy-3-nitrobenzaldehyde
4-丁氧基-3-硝基苯甲醛
CAS Number
351002-94-3
MDL Number
MFCD05865157
PubChem SID
162236188
24874304
PubChem CID
16213806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
523194 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.79196  LogD (pH = 7.4) 2.79196 
Log P 2.79196  Molar Refractivity 60.3035 cm3
Polarizability 22.172201 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28-31 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H13NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523194 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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