2,3,5-trichloro-6-hydroxybenzoic acid

• ChemBase ID: 136769
• Molecular Formular: C7H3Cl3O3
• Molecular Mass: 241.45592
• Monoisotopic Mass: 239.914777
• SMILES: c1c(c(c(c(c1Cl)Cl)C(=O)O)O)Cl
• Canonical SMILES: OC(=O)c1c(O)c(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C7H3Cl3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)
• InChIKey: IIHCUZVBIMTHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloro-6-hydroxybenzoic acid
• IUPAC Traditional name: 2,3,5-trichloro-6-hydroxybenzoic acid
• Synonyms: 3,5,6-Trichlorosalicylic acid; 3,5,6-Trichloro-2-hydroxybenzoic acid; 2-Hydroxy-3,5,6-trichlorobenzoic acid; 3,5,6-Trichloro-2-hydroxybenzoic acid; 3,5,6-三氯水杨酸

Database IDs

• CAS Number: 40932-60-3
• EC Number: 255-144-9
• MDL Number: MFCD00075245
• Beilstein Number: 2940592
• PubChem SID: 162231038
• PubChem CID: 94511

CALCULATED PROPERTIES

• Acid pKa: 1.4340745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3707141
• LogD (pH = 7.4): 0.25829807
• Log P: 3.7893975
• Molar Refractivity: 49.7095 cm^3
• Polarizability: 19.270834 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211 °C(lit.); 209-211°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: HC6Cl3-2-(OH)CO2H