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95-77-2 molecular structure
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3,4-dichlorophenol

ChemBase ID: 73334
Molecular Formular: C6H4Cl2O
Molecular Mass: 163.00136
Monoisotopic Mass: 161.96392011
SMILES and InChIs

SMILES:
Clc1c(cc(cc1)O)Cl
Canonical SMILES:
Oc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey:
WDNBURPWRNALGP-UHFFFAOYSA-N

Cite this record

CBID:73334 http://www.chembase.cn/molecule-73334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichlorophenol
IUPAC Traditional name
3,4-dichlorophenol
Synonyms
3,4-Dichlorophenol
3,4-Dichlorophenol
3,4-二氯苯酚
CAS Number
95-77-2
EC Number
202-450-5
MDL Number
MFCD00002258
Beilstein Number
1907693
PubChem SID
24894075
162038254
24867819
24862866
PubChem CID
7258

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.35551  H Acceptors
H Donor LogD (pH = 5.5) 2.8771684 
LogD (pH = 7.4) 2.8324435  Log P 2.87777 
Molar Refractivity 37.6485 cm3 Polarizability 14.759377 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
64-68°C expand Show data source
65-67 °C expand Show data source
65-67 °C(lit.) expand Show data source
65-67°C expand Show data source
Boiling Point
145-146 °C(lit.) expand Show data source
145-146°C expand Show data source
252-255°C expand Show data source
Storage Warning
Toxic/Harmful/Corrosive/Store under Argon expand Show data source
RTECS
SK8800000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) 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
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
22-36/38 expand Show data source
Safety Statements
26-28 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-H315-H318 expand Show data source
GHS Precautionary statements
P280H-P273-P305+P351+P338-P337+P313 expand Show data source
P280-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
≥97.0% (HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
99% 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 - 05210975 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D70406 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 31274 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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