3-chlorophenol

• ChemBase ID: 1724
• Molecular Formular: C6H5ClO
• Molecular Mass: 128.5563
• Monoisotopic Mass: 128.00289246
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 108-43-0
• EC Number: 203-582-6
• MDL Number: MFCD00002256
• Beilstein Number: 1634401
• Merck Index: 142154
• PubChem SID: 46507192; 160965180; 24855641; 24862755; 24892854
• PubChem CID: 7933

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.794964
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2735064
• LogD (pH = 7.4): 2.2566853
• Log P: 2.2737253
• Molar Refractivity: 32.8437 cm^3
• Polarizability: 12.807266 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -0.94
• Solubility (Water): 1.46e+01 g/l

PROPERTIES

Physical Property

• Solubility: 26 mg/mL at 20 oC [VERSCHUEREN,K (1977) @2ND]; Chloroform; Methanol
• Apperance: Pale Yellow Semi Solid
• Melting Point: 30-34°C; 31°C; 31-34 °C; 31-34 °C(lit.); 33-35°C
• Boiling Point: 214 °C(lit.); 214°C; 214°C
• Flash Point: 120 °C; 120°C; 120°C(248°F); 248 °F
• Density: 1.218; 1.218 g/mL at 25 °C(lit.); 1.245; 1.268 g/ml
• Refractive Index: 1.5660; n20/D 1.563(lit.)
• Hydrophobicity(logP): 2.50 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Toxic
• RTECS: SK2450000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2020; UN2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-51/53; R:20/21/22-51/53
• Safety Statements: 28-61; S:28-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H411; H302-H312-H332-H411-H401
• GHS Precautionary statements: P273-P280; P273-P302+P352
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥90% (HPLC); 98%; 98+%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: ClC6H4OH

DETAILS

MP Biomedicals - 05202184

MP Biomedicals Rare Chemical collection

DrugBank - DB01957

Drug information: experimental

Sigma Aldrich - C62808

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 36747

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

Toronto Research Chemicals - C375010

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

• Gershon, H. et al.: Monatsh. Chem., 126, 1161 (1995)
• Dranca, I.: Environ. Eng. Man. J., 5, 203 (1995)