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583-78-8 molecular structure
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2,5-dichlorophenol

ChemBase ID: 109419
Molecular Formular: C6H4Cl2O
Molecular Mass: 163.00136
Monoisotopic Mass: 161.96392011
SMILES and InChIs

SMILES:
Oc1cc(Cl)ccc1Cl
Canonical SMILES:
Clc1ccc(c(c1)O)Cl
InChI:
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey:
RANCECPPZPIPNO-UHFFFAOYSA-N

Cite this record

CBID:109419 http://www.chembase.cn/molecule-109419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichlorophenol
IUPAC Traditional name
2,5-dichlorophenol
Synonyms
2,5-DICHLOROPHENOL
2,5-Dichlorophenol
2,5-二氯苯酚
CAS Number
583-78-8
EC Number
209-520-4
MDL Number
MFCD00002174
Beilstein Number
1907692
PubChem SID
24862219
24894066
24861972
24867796
162094979
PubChem CID
66

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.227825  H Acceptors
H Donor LogD (pH = 5.5) 2.8697772 
LogD (pH = 7.4) 2.4868975  Log P 2.87777 
Molar Refractivity 37.6485 cm3 Polarizability 14.751507 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)
Melting Point
54-57 °C expand Show data source
54-57 °C(lit.) expand Show data source
55-58°C expand Show data source
Boiling Point
211 °C(lit.) expand Show data source
211°C expand Show data source
RTECS
SK8600000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
2020 expand Show data source
UN2020 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
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21/22-36/37/38-51/53 expand Show data source
22-34-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
26-36/37-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H335-H411-H401 expand Show data source
H302-H314 expand Show data source
GHS Precautionary statements
P280H-P273-P305+P351+P338-P337+P313 expand Show data source
P280-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 2020 6.1/PG 3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
Cl2C6H3OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210959 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D70007 external link
Packaging
50, 250 g in glass bottle
Sigma Aldrich - 35835 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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