2,4-dichloro-3-methyl-6-nitrophenol

• ChemBase ID: 294139
• Molecular Formular: C7H5Cl2NO3
• Molecular Mass: 222.0255
• Monoisotopic Mass: 220.96464839
• SMILES: Oc1c([N+](=O)[O-])cc(Cl)c(C)c1Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1C)Cl)O
• InChI: InChI=1S/C7H5Cl2NO3/c1-3-4(8)2-5(10(12)13)7(11)6(3)9/h2,11H,1H3
• InChIKey: VMBRJHMTAZXHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-methyl-6-nitrophenol
• IUPAC Traditional name: 2,4-dichloro-3-methyl-6-nitrophenol
• Synonyms: 2,4-Dichloro-3-methyl-6-nitrophenol

Database IDs

• CAS Number: 39549-27-4
• MDL Number: MFCD00128090
• PubChem SID: 180679670
• PubChem CID: 170222

CALCULATED PROPERTIES

• Acid pKa: 4.939417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6811523
• LogD (pH = 7.4): 1.4709088
• Log P: 3.3311753
• Molar Refractivity: 49.0102 cm^3
• Polarizability: 18.559324 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%