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104-03-0 molecular structure
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2-(4-nitrophenyl)acetic acid

ChemBase ID: 4982
Molecular Formular: C8H7NO4
Molecular Mass: 181.14548
Monoisotopic Mass: 181.03750771
SMILES and InChIs

SMILES:
C(=O)(Cc1ccc([N+](=O)[O-])cc1)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey:
YBADLXQNJCMBKR-UHFFFAOYSA-N

Cite this record

CBID:4982 http://www.chembase.cn/molecule-4982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenyl)acetic acid
IUPAC Traditional name
P-nitrophenylacetic acid
2-(4-nitrophenyl)acetic acid
Synonyms
2-(4-NITROPHENYL)ACETIC ACID
4-Nitrophenylacetic acid
4-Nitrophenylacetic acid 98%
[4-Nitrophenyl]acetic acid
p-NITROPHENYLACETIC ACID
4-Nitrophenylacetic acid
4-硝基苯乙酸
CAS Number
104-03-0
EC Number
203-168-5
MDL Number
MFCD00007383
Beilstein Number
1911801
Merck Index
146622
PubChem SID
160968414
24897546
99443802
PubChem CID
4661

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.2409956  H Acceptors
H Donor LogD (pH = 5.5) -0.68771696 
LogD (pH = 7.4) -1.8869674  Log P 1.5509783 
Molar Refractivity 43.6861 cm3 Polarizability 16.49072 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.72  LOG S -2.36 
Solubility (Water) 7.91e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-155 °C expand Show data source
150-155 °C(lit.) expand Show data source
152-156°C expand Show data source
154-155°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
AJ1130010 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
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
≥98.0% (GC) expand Show data source
90% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
O2NC6H4CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216987 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155897 external link
([4-Nitrophenyl]acetic acid) Light yellow crystals.
DrugBank - DB07331 external link
Drug information: experimental
Sigma Aldrich - N20204 external link
Packaging
25, 100, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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