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933-75-5 molecular structure
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2,3,6-trichlorophenol

ChemBase ID: 156803
Molecular Formular: C6H3Cl3O
Molecular Mass: 197.44642
Monoisotopic Mass: 195.92494776
SMILES and InChIs

SMILES:
c1cc(c(c(c1Cl)O)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1Cl)O)Cl
InChI:
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
InChIKey:
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

Cite this record

CBID:156803 http://www.chembase.cn/molecule-156803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,6-trichlorophenol
IUPAC Traditional name
2,3,6-trichlorophenol
Synonyms
2,3,6-Trichlorophenol
2,3,6-三氯苯酚
CAS Number
933-75-5
EC Number
213-271-7
MDL Number
MFCD00002165
Beilstein Number
1867596
PubChem SID
24867782
24889472
162250940
24862752
PubChem CID
13618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.861487  H Acceptors
H Donor LogD (pH = 5.5) 3.32655 
LogD (pH = 7.4) 2.042242  Log P 3.4818146 
Molar Refractivity 42.4533 cm3 Polarizability 16.759848 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble0.1 g/mL, clear expand Show data source
Melting Point
53-55 °C expand Show data source
53-55 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
RTECS
SN1300000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2020 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
Safety Statements
26-28 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2020 6.1/PG 3 expand Show data source
Purity
≥99.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Packaging
ampule of 100 mg expand Show data source
Linear Formula
Cl3C6H2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36745 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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