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
IUPAC name
2-chlorophenol
Synonyms
2-Chlorophenol2-氯苯酚2-Chlorophenol2-Hydroxychlorobenzeneo-Chlorophenol2-Chlorophenolo-chlorophenol2-chlorophenol2-CHLOROPHENOL2-Chloro-1-hydroxybenzene
Properties
Physical Property
p𝘒ₐ
8.56
Solubility
20 g/L at 20 °C in water
soluble in ethanol, diethyl ether, benzene
Boiling Point
174.9 °C
175-176 °C(lit.)
175-176°C
Vapor Pressure
0.308 kPa
Auto Ignition Point
550 °C
Flash Point
64°C
64 °C
147.2 °F
63°C(145°F)
Heat Capacity
1.468 J·g-1·K-1
Apperance
Light amber, liquid
Density
1.2634 g/cm3 at 20 °C
1.241 g/mL at 25 °C(lit.)
1.260
Melting Point
9.4 °C
8 °C(lit.)
7-8°C
Refractive Index
n20/D 1.558(lit.)
n20/D 1.559
1.5590
Safety Information
Main Hazard
Corrosive - causes burns
MSDS Link
Safety Statements 
28-61
GHS Pictograms 
GHS09
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
GHS07
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
GHS Signal Word
Warning
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
German water hazard class
2
European Hazard Symbols
Harmful Harmful (Xn)
Nature polluting Nature polluting (N)
Harmful Harmful (X)
RID/ADR
UN 2021 6.1/PG 3
Packing Group
3
III
GHS Precautionary statements 
P273-P280
P273-P302+P352
Hazard Class
6.1
GHS Hazard statements 
H302-H312-H332-H411
H302-H312-H332-H227-H401-H411
Risk Statements 
20/21/22-51/53
UN Number
2021
UN2021
RTECS
SK2625000
TSCA Listed
是
Product Information
Purity
≥99%
98%
≥98.0% (HPLC)
≥99.0%
95+%
99%
Linear Formula
ClC6H4OH
Grade
purum
PESTANAL®, analytical standard
analytical standard
SAJ first grade
Packaging
ampule of 5000 mg
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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