2,5-dichlorophenol

• ChemBase ID: 109419
• Molecular Formular: C6H4Cl2O
• Molecular Mass: 163.00136
• Monoisotopic Mass: 161.96392011
• SMILES: Oc1cc(Cl)ccc1Cl
• Canonical SMILES: Clc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorophenol
• IUPAC Traditional name: 2,5-dichlorophenol
• Synonyms: 2,5-DICHLOROPHENOL; 2,5-Dichlorophenol; 2,5-二氯苯酚

Database IDs

• CAS Number: 583-78-8
• EC Number: 209-520-4
• MDL Number: MFCD00002174
• Beilstein Number: 1907692
• PubChem SID: 24894066; 24867796; 24862219; 162094979; 24861972
• PubChem CID: 66

CALCULATED PROPERTIES

• Acid pKa: 7.227825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8697772
• LogD (pH = 7.4): 2.4868975
• Log P: 2.87777
• Molar Refractivity: 37.6485 cm^3
• Polarizability: 14.751507 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C; 54-57 °C(lit.); 55-58°C
• Boiling Point: 211 °C(lit.); 211°C

Safety Information

• RTECS: SK8600000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 2020; UN2020
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22-36/37/38-51/53; 22-34-51/53
• Safety Statements: 26-36/37/39-45-61; 26-36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H335-H411-H401; H302-H314
• GHS Precautionary statements: P280H-P273-P305+P351+P338-P337+P313; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: Cl2C6H3OH

DETAILS

MP Biomedicals - 05210959

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D70007

Packaging
50, 250 g in glass bottle

Sigma Aldrich - 35835

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