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5465-65-6 molecular structure
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1-(4-chloro-3-nitrophenyl)ethan-1-one

ChemBase ID: 73321
Molecular Formular: C8H6ClNO3
Molecular Mass: 199.59114
Monoisotopic Mass: 199.00362074
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)Cl)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1Cl)C(=O)C
InChI:
InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey:
YEVPHFIFGUWSMG-UHFFFAOYSA-N

Cite this record

CBID:73321 http://www.chembase.cn/molecule-73321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chloro-3-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(4-chloro-3-nitrophenyl)ethanone
Synonyms
4'-Chloro-3'-nitroacetophenone
4′-Chloro-3′-nitroacetophenone
4'-Chloro-3'-nitroacetophenone
4′-氯-3′-硝基苯乙酮
4'-氯-3'-硝基苯乙酮
CAS Number
5465-65-6
EC Number
226-769-4
MDL Number
MFCD00007083
Beilstein Number
1640627
PubChem SID
24851624
162038241
PubChem CID
79596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.602942  H Acceptors
H Donor LogD (pH = 5.5) 2.074922 
LogD (pH = 7.4) 2.074922  Log P 2.074922 
Molar Refractivity 47.5861 cm3 Polarizability 17.943502 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-100°C expand Show data source
99-101 °C(lit.) expand Show data source
Storage Warning
Irritant 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
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
97% expand Show data source
99% expand Show data source
Linear Formula
ClC6H3(NO2)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 193968 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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