2,4,5-trichlorophenol

• ChemBase ID: 70110
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: c1(c(cc(c(c1)Cl)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(cc1O)Cl
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichlorophenol
• IUPAC Traditional name: 2,4,5-trichlorophenol
• Synonyms: 2,4,5-Trichlorophenol; 2,4,5-Trichlorophenol; 2,4,5-三氯苯酚

Database IDs

• CAS Number: 95-95-4
• EC Number: 202-467-8
• MDL Number: MFCD00002170
• Beilstein Number: 607569
• PubChem SID: 24899304; 24889473; 24862481; 162035835; 24867788; 24849616
• PubChem CID: 7271

CALCULATED PROPERTIES

• Acid pKa: 6.828417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4620433
• LogD (pH = 7.4): 2.8189888
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.737995 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C; 67-69 °C(lit.)
• Boiling Point: 248 °C/740 mmHg(lit.)
• Flash Point: 133 °C; 271.4 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: SN1400000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-28-60-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg; ampule of 250 mg
• Linear Formula: Cl3C6H2OH

DETAILS

Sigma Aldrich - 156515

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 36513

Legal Information
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