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6277-38-9 molecular structure
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1-(4-methoxy-3-nitrophenyl)ethan-1-one

ChemBase ID: 59040
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)C)ccc1OC)[O-]
Canonical SMILES:
COc1ccc(cc1[N+](=O)[O-])C(=O)C
InChI:
InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3
InChIKey:
VXLKYQQBEPCMJE-UHFFFAOYSA-N

Cite this record

CBID:59040 http://www.chembase.cn/molecule-59040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxy-3-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(4-methoxy-3-nitrophenyl)ethanone
Synonyms
1-(4-Methoxy-3-nitrophenyl)ethanone
1-(4-Methoxy-3-nitrophenyl)ethan-1-one
4-Acetyl-2-nitroanisole
4'-Methoxy-3'-nitroacetophenone 98%
4′-Methoxy-3′-nitroacetophenone
4-METHOXY-3-NITROACETOPHENONE
4'-Methoxy-3'-nitroacetophenone
4′-甲氧基-3′-硝基苯乙酮
4-甲氧基-3-硝基苯乙酮
CAS Number
6277-38-9
EC Number
228-476-7
MDL Number
MFCD00017023
Beilstein Number
646069
PubChem SID
24879343
162063803
PubChem CID
80470

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.785834  H Acceptors
H Donor LogD (pH = 5.5) 1.3132063 
LogD (pH = 7.4) 1.3132063  Log P 1.3132063 
Molar Refractivity 49.2445 cm3 Polarizability 18.518398 Å3
Polar Surface Area 69.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-100 °C(lit.) expand Show data source
97-100°C expand Show data source
97-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
false expand Show data source
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
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H3(NO2)C(O)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206529 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 553654 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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