methyl 3,5-dichloro-4-hydroxybenzoate

• ChemBase ID: 260791
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(c(cc(C(=O)OC)cc1Cl)Cl)O
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
• InChIKey: UKMOOQFHBGTLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dichloro-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3,5-dichloro-4-hydroxybenzoate
• Synonyms: methyl 3,5-dichloro-4-hydroxybenzoate

Database IDs

• MDL Number: MFCD00016419
• PubChem SID: 164316701
• PubChem CID: 76856

CALCULATED PROPERTIES

• Acid pKa: 5.5870013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6248274
• LogD (pH = 7.4): 1.2665771
• Log P: 2.8812468
• Molar Refractivity: 49.6738 cm^3
• Polarizability: 19.298615 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%