methyl 2,3,5-trichloro-6-hydroxybenzoate

• ChemBase ID: 254087
• Molecular Formular: C8H5Cl3O3
• Molecular Mass: 255.4825
• Monoisotopic Mass: 253.93042706
• SMILES: c1(c(c(cc(c1O)Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)c(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C8H5Cl3O3/c1-14-8(13)5-6(11)3(9)2-4(10)7(5)12/h2,12H,1H3
• InChIKey: HFKRDBIRHHPUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,5-trichloro-6-hydroxybenzoate
• IUPAC Traditional name: methyl 2,3,5-trichloro-6-hydroxybenzoate
• Synonyms: methyl 2,3,5-trichloro-6-hydroxybenzoate

Database IDs

• MDL Number: MFCD09971340
• PubChem SID: 164309997
• PubChem CID: 13828085

CALCULATED PROPERTIES

• Polarizability: 21.2979 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.2552466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.127801
• LogD (pH = 7.4): 3.7616792
• Log P: 4.1352916
• Molar Refractivity: 54.4786 cm^3

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.737

Product Information

• Purity: 95%