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131-52-2 molecular structure
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sodium pentachlorobenzen-1-olate

ChemBase ID: 139235
Molecular Formular: C6Cl5NaO
Molecular Mass: 288.31837
Monoisotopic Mass: 285.8289473
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]
Canonical SMILES:
Clc1c([O-])c(Cl)c(c(c1Cl)Cl)Cl.[Na+]
InChI:
InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChIKey:
HCJLVWUMMKIQIM-UHFFFAOYSA-M

Cite this record

CBID:139235 http://www.chembase.cn/molecule-139235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium pentachlorobenzen-1-olate
IUPAC Traditional name
sodium pentachlorophenate
Synonyms
Pentachlorophenol sodium salt
五氯苯酚 钠盐
CAS Number
131-52-2
EC Number
205-025-2
MDL Number
MFCD00002163
Beilstein Number
3639137
PubChem SID
24886998
162233483
PubChem CID
23663539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
76480 external link Add to cart Please log in.
Data Source Data ID
PubChem 23663539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.982652  H Acceptors
H Donor LogD (pH = 5.5) 4.069792 
LogD (pH = 7.4) 2.7910223  Log P 4.6899037 
Molar Refractivity 62.6132 cm3 Polarizability 20.49817 Å3
Polar Surface Area 23.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
≥300 °C expand Show data source
RTECS
SM6490000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2567 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
24/25-26-36/37/38-40-50/53 expand Show data source
Safety Statements
22-28-36/37-45-52-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H330-H335-H351-H410 expand Show data source
GHS Precautionary statements
P260-P273-P280-P284-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2567 6.1/PG 2 expand Show data source
Purity
≥80% (HPLC/NT) expand Show data source
Grade
technical expand Show data source
Impurities
≤15% water expand Show data source
Empirical Formula (Hill Notation)
C6Cl5NaO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 76480 external link
Other Notes
Sales restrictions may apply
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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