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55775-97-8 molecular structure
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2,6-dichloro-3-nitrobenzoic acid

ChemBase ID: 70895
Molecular Formular: C7H3Cl2NO4
Molecular Mass: 236.00902
Monoisotopic Mass: 234.94391294
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1Cl)[N+](=O)[O-])Cl)O
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1Cl)C(=O)O)Cl
InChI:
InChI=1S/C7H3Cl2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey:
PCIHIUCCINHORT-UHFFFAOYSA-N

Cite this record

CBID:70895 http://www.chembase.cn/molecule-70895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-3-nitrobenzoic acid
IUPAC Traditional name
2,6-dichloro-3-nitrobenzoic acid
Synonyms
2,6-Dichloro-3-nitrobenzoic acid
2,6-Dichloro-3-nitrobenzoic acid
2,6-二氯-3-硝基苯甲酸
CAS Number
55775-97-8
MDL Number
MFCD00075422
PubChem SID
162036603
24861632
PubChem CID
350623

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5490241  H Acceptors
H Donor LogD (pH = 5.5) -0.61109024 
LogD (pH = 7.4) -0.7484994  Log P 2.7789023 
Molar Refractivity 49.2443 cm3 Polarizability 18.695625 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-158 °C(lit.) expand Show data source
152-158°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
Cl2C6H2(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 348899 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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