4-chlorophenol

• ChemBase ID: 92306
• Molecular Formular: C6H5ClO
• Molecular Mass: 128.5563
• Monoisotopic Mass: 128.00289246
• SMILES: Oc1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)Cl
• InChI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenol
• IUPAC Traditional name: chlorophenol
• Synonyms: 4-Chlorophenol solution; 1-Chloro-4-hydroxybenzene; 4-Chlorophenol; 4-Chlorophenol; p-CHLOROPHENOL; 4-氯苯酚 溶液; 4-氯苯酚

Database IDs

• CAS Number: 106-48-9
• EC Number: 231-791-2; 203-402-6
• MDL Number: MFCD00002318
• Beilstein Number: 507004
• Merck Index: 142154
• PubChem SID: 24851180; 24861964; 24855654; 162079004; 24867839
• PubChem CID: 4684

CALCULATED PROPERTIES

• Acid pKa: 8.963636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2735767
• LogD (pH = 7.4): 2.262094
• Log P: 2.2737253
• Molar Refractivity: 32.8437 cm^3
• Polarizability: 12.798221 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C; 40-45 °C; 40-45°C; 42-45 °C; 43°C
• Boiling Point: 100 °C; 217°C; 217-220°C; 220 °C(lit.); 220°C
• Flash Point: 115°C(239°F); 121 °C; 121°C; 249.8 °F
• Density: 1.00 g/mL at 20 °C; 1.306; 1.306 g/ml; 1.306 g/mL at 25 °C(lit.)
• Vapor Pressure: 1 mmHg ( 49.8 °C)

Safety Information

• Storage Warning: Air Sensitive; Toxic/Harmful/Stench/Air Sensitive/Store under Argon
• RTECS: SK2800000
• 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: 20/21/22-36/38-51/53-68; 20/21/22-51/53; R:20/21/22-51/53
• Safety Statements: 26-36/37-61; 28-61; S:28-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H341-H411; H302-H312-H332-H411; H302-H312-H332-H411-H401
• GHS Precautionary statements: P273-P280; P273-P280-P305 + P351 + P338; P273-P302+P352
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2020 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0% (GC); 95+%; 97%; 99%
• Concentration: 710-740 mg/L; 725 mg/L; 725 mg/L in H2O
• Grade: analytical standard; for AOX determination (according to DIN 38409-H14); PESTANAL®, analytical standard; puriss.; purum
• Packaging: ampule of 500 mg
• Impurities: <1.0% Phenol
• Linear Formula: ClC6H4OH
• Empirical Formula (Hill Notation): C6H5ClO

DETAILS

MP Biomedicals - 05205596

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C62816

Packaging
100 g in glass bottle

Sigma Aldrich - 185787

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 25865

Testing Method
ISO 9562:2004
General description
AOX = 200 mg/L
Packaging
50 mL in glass bottle

Sigma Aldrich - 35826

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

REFERENCES

• The low yields typically experienced in the Reimer-Tiemann formylation of phenols (see Chloroform, L13200) can be improved by sonication. Thus the yield of 5-chloro-2-hydroxybenzaldehyde is raised from 41% to 84%: Synth. Commun., 20, 609 (1990).