2,3,5-trichlorophenol

• ChemBase ID: 156987
• Molecular Formular: C6H3Cl3O
• Molecular Mass: 197.44642
• Monoisotopic Mass: 195.92494776
• SMILES: c1c(cc(c(c1O)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(O)c(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H
• InChIKey: WWGQHTJIFOQAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichlorophenol
• IUPAC Traditional name: 2,3,5-trichlorophenol
• Synonyms: 2,3,5-TCP solution; 2,3,5-Trichlorophenol solution; 2,3,5-Trichlorophenol; 2,3,5-TCP 溶液; 2,3,5-三氯苯酚 溶液; 2,3,5-三氯苯酚

Database IDs

• CAS Number: 933-78-8
• EC Number: 213-272-2
• MDL Number: MFCD00002164
• Beilstein Number: 2046862
• PubChem SID: 24860904; 24867781; 162251124
• PubChem CID: 13619

CALCULATED PROPERTIES

• Acid pKa: 6.6215568
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4504228
• LogD (pH = 7.4): 2.6561592
• Log P: 3.4818146
• Molar Refractivity: 42.4533 cm^3
• Polarizability: 16.744432 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: SN1295000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 2020
• German water hazard class: 2
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 22-36/37/38-50/53
• Safety Statements: 16-26-36/37; 26-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H315-H319-H335-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2020 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C6H3Cl3O

DETAILS

Sigma Aldrich - 34112

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