methyl 3,5-dichloro-4-methoxybenzoate

• ChemBase ID: 44257
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(c(cc(C(=O)OC)cc1Cl)Cl)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)Cl)OC
• InChI: InChI=1S/C9H8Cl2O3/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4H,1-2H3
• InChIKey: SHPKLAWJDWHSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dichloro-4-methoxybenzoate
• IUPAC Traditional name: methyl 3,5-dichloro-4-methoxybenzoate
• Synonyms: Methyl 3,5-dichloro-4-methoxybenzenecarboxylate; Methyl 3,5-dichloro-4-methoxybenzoate

Database IDs

• CAS Number: 24295-27-0
• MDL Number: MFCD00017189
• PubChem SID: 162049020
• PubChem CID: 32278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0271409
• LogD (pH = 7.4): 3.0271409
• Log P: 3.0271409
• Molar Refractivity: 54.1561 cm^3
• Polarizability: 21.181112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 77 °C; 74-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%