2-chlorophenol

• ChemBase ID: 2812
• Molecular Formular: C6H5ClO
• Molecular Mass: 128.5563
• Monoisotopic Mass: 128.00289246
• SMILES: Oc1ccccc1Cl
• Canonical SMILES: Oc1ccccc1Cl
• InChI: InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: ISPYQTSUDJAMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenol
• IUPAC Traditional name: 2-chlorophenol
• Synonyms: 2-Chlorophenol; 2-Hydroxychlorobenzene; o-Chlorophenol; 2-Chlorophenol; 2-氯苯酚

Database IDs

• CAS Number: 95-57-8
• EC Number: 202-433-2
• MDL Number: MFCD00002159
• Beilstein Number: 1905114
• Merck Index: 142154
• PubChem SID: 46508177; 24851179; 24862754; 24892853; 160966260; 24872040
• PubChem CID: 7245
• CHEBI ID: 47083
• CHEMBL: 108877
• Chemspider ID: 13837686
• DrugBank ID: DB03110
• KEGG ID: C14219
• Wikipedia Title: 2-Chlorophenol

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 cm^3
• Polarizability: 12.823801 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.4
• LOG S: -0.94
• Solubility (Water): 1.48e+01 g/l

PROPERTIES

Physical Property

• Solubility: 20 g/L at 20 °C in water; soluble in ethanol, diethyl ether, benzene
• Apperance: Light amber, liquid
• Melting Point: 7-8°C; 8 °C(lit.); 9.4 °C
• Boiling Point: 174.9 °C; 175-176 °C(lit.); 175-176°C
• Flash Point: 147.2 °F; 63°C(145°F); 64 °C; 64°C
• Auto Ignition Point: 550 °C
• Density: 1.241 g/mL at 25 °C(lit.); 1.260; 1.2634 g/cm^3 at 20 °C
• Refractive Index: 1.5590; n20/D 1.558(lit.); n20/D 1.559
• Vapor Pressure: 0.308 kPa
• pKa: 8.56
• Heat Capacity: 1.468 J·g^-1·K^-1

Safety Information

• RTECS: SK2625000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2021; UN2021
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-51/53
• Safety Statements: 28-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Main Hazard: Corrosive - causes burns
• GHS Hazard statements: H302-H312-H332-H227-H401-H411; H302-H312-H332-H411
• GHS Precautionary statements: P273-P280; P273-P302+P352
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2021 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); ≥99%; ≥99.0%; 95+%; 98%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard; purum; SAJ first grade
• Packaging: ampule of 5000 mg
• Linear Formula: ClC6H4OH

DETAILS

DrugBank - DB03110

Drug information: experimental

Sigma Aldrich - C62794

Packaging
1, 2 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 185779

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 536261

Packaging
View returnable container options.

Sigma Aldrich - 36746

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• 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).