Molecule

ID:2812

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClO
Molecular Mass
128.5563
Exact Mass
128.00289246
Charge
0
InChI
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKey
ISPYQTSUDJAMAB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1Cl
Isomeric Smiles
Oc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
7.9675875
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.272258
LogD (pH = 7.4)
2.170503
Log P
2.2737253
Molar Refractivity
32.8437
Polarizability
12.823801
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
LogD (pH = 7.4)
2.17
LogD (pH = 5.5)
2.27
Log P
2.27
Acid pKa
7.97
Polarizability
11.93
Molar Refractivity
32.84
LOG S
-1.71
ALOGPS 2.1
Log P
2.4
LOG S
-0.94
Solubility (Water)
1.48e+01 g/l
Names and Identifiers
IUPAC Traditional name
2-chlorophenol
Synonyms
2-Chlorophenol2-氯苯酚2-Chlorophenolo-Chlorophenol2-Hydroxychlorobenzene2-chlorophenol2-CHLOROPHENOL2-Chloro-1-hydroxybenzene2-Chlorophenolo-chlorophenol
IUPAC name
2-chlorophenol
Properties
Molecular Spectra
MS
TRAP
MS spectrum of 2-Chlorophenol
Molecule Details
Drug information: experimental
Packaging
View returnable container options.
Packaging
1, 2 kg in glass bottle
100 g in glass bottle
Packaging
5, 100, 500 g in glass bottle
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
References
PubChem Literature
From Data Sources
• Has been used as a reagent for the protection of OH-groups in oligonucleotide synthesis. A study of various cleavage methods showed that the tetramethylguanidine salts of either 4-nitrobenzaldoxime or pyridine-2-carboxaldoxime gave the best results: Tetrahedron Lett., 2727 (1978).
Bioactivity
PubChem BioAssay
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