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108-43-0 molecular structure
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3-chlorophenol

ChemBase ID: 1724
Molecular Formular: C6H5ClO
Molecular Mass: 128.5563
Monoisotopic Mass: 128.00289246
SMILES and InChIs

SMILES:
Oc1cccc(Cl)c1
Canonical SMILES:
Oc1cccc(c1)Cl
InChI:
InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey:
HORNXRXVQWOLPJ-UHFFFAOYSA-N

Cite this record

CBID:1724 http://www.chembase.cn/molecule-1724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chlorophenol
IUPAC Traditional name
3-chlorophenol
Synonyms
3-Chlorophenol
m-CHLOROPHENOL
3-Hydroxychlorobenzene
NSC 59700
m-Chlorophenic Acid
m-Chlorophenol
3-Chlorophenol
3-氯苯酚
CAS Number
108-43-0
EC Number
203-582-6
MDL Number
MFCD00002256
Beilstein Number
1634401
Merck Index
142154
PubChem SID
160965180
46507192
24862755
24855641
24892854
PubChem CID
7933

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 8.794964  H Acceptors
H Donor LogD (pH = 5.5) 2.2735064 
LogD (pH = 7.4) 2.2566853  Log P 2.2737253 
Molar Refractivity 32.8437 cm3 Polarizability 12.807266 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.35  LOG S -0.94 
Solubility (Water) 1.46e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
26 mg/mL at 20 oC [VERSCHUEREN,K (1977) @2ND] expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Semi Solid expand Show data source
Melting Point
30-34°C expand Show data source
31°C expand Show data source
31-34 °C expand Show data source
31-34 °C(lit.) expand Show data source
33-35°C expand Show data source
Boiling Point
214 °C(lit.) expand Show data source
214°C expand Show data source
214°C expand Show data source
Flash Point
120 °C expand Show data source
120°C expand Show data source
120°C(248°F) expand Show data source
248 °F expand Show data source
Density
1.218 expand Show data source
1.218 g/mL at 25 °C(lit.) expand Show data source
1.245 expand Show data source
1.268 g/ml expand Show data source
Refractive Index
1.5660 expand Show data source
n20/D 1.563(lit.) expand Show data source
Hydrophobicity(logP)
2.50 [HANSCH,C ET AL. (1995)] expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Toxic expand Show data source
RTECS
SK2450000 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
20/21/22-51/53 expand Show data source
R:20/21/22-51/53 expand Show data source
Safety Statements
28-61 expand Show data source
S:28-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H411 expand Show data source
H302-H312-H332-H411-H401 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
P273-P302+P352 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
Storage Temperature
2-8°C expand Show data source
Gene Information
rat ... Ar(24208) expand Show data source
Purity
≥90% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
ClC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05202184 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB01957 external link
Drug information: experimental
Sigma Aldrich - C62808 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 36747 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - C375010 external link
3-Chlorophenol is a halophenol with antifungal activity. 3-Chlorophenol is commonly used as a building block in the preparation of variety of biologically active compounds. Studies suggest that 3-Chlorophenol can be used in the regeneration of vegetal act

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gershon, H. et al.: Monatsh. Chem., 126, 1161 (1995)
  • • Dranca, I.: Environ. Eng. Man. J., 5, 203 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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