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610-78-6 molecular structure
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4-chloro-3-nitrophenol

ChemBase ID: 80992
Molecular Formular: C6H4ClNO3
Molecular Mass: 173.55386
Monoisotopic Mass: 172.98797067
SMILES and InChIs

SMILES:
Oc1cc(c(cc1)Cl)[N+](=O)[O-]
Canonical SMILES:
Oc1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C6H4ClNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
InChIKey:
JUIKCULGDIZNDI-UHFFFAOYSA-N

Cite this record

CBID:80992 http://www.chembase.cn/molecule-80992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-nitrophenol
IUPAC Traditional name
4-chloro-3-nitrophenol
Synonyms
4-Chloro-3-nitrophenol
4-Chloro-3-nitrophenol
4-氯-3-硝基苯酚
CAS Number
610-78-6
MDL Number
MFCD00043546
Beilstein Number
2094546
PubChem SID
162068111
24855487
24862019
PubChem CID
69127

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6026883  H Acceptors
H Donor LogD (pH = 5.5) 2.21032 
LogD (pH = 7.4) 2.0043435  Log P 2.2137094 
Molar Refractivity 39.1642 cm3 Polarizability 14.847451 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
brown expand Show data source
Melting Point
124-129°C expand Show data source
125-128 °C expand Show data source
125-128 °C(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 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
H302-H312-H315-H319-H332-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
≥97.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H3(NO2)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 361127 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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