(4-chloro-2-methyl-3,5-dinitrophenyl)methanol

• ChemBase ID: 252098
• Molecular Formular: C8H7ClN2O5
• Molecular Mass: 246.60458
• Monoisotopic Mass: 246.00434901
• SMILES: c1(c(c([N+](=O)[O-])c(c(c1)CO)C)Cl)[N+](=O)[O-]
• Canonical SMILES: OCc1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H7ClN2O5/c1-4-5(3-12)2-6(10(13)14)7(9)8(4)11(15)16/h2,12H,3H2,1H3
• InChIKey: SJNNZMBYMXBMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methyl-3,5-dinitrophenyl)methanol
• IUPAC Traditional name: (4-chloro-2-methyl-3,5-dinitrophenyl)methanol
• Synonyms: (4-chloro-2-methyl-3,5-dinitrophenyl)methanol

Database IDs

• MDL Number: MFCD07852067
• PubChem SID: 164308008
• PubChem CID: 9118391

CALCULATED PROPERTIES

• Acid pKa: 14.307631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2033305
• LogD (pH = 7.4): 2.2033305
• Log P: 2.2033305
• Molar Refractivity: 57.3693 cm^3
• Polarizability: 20.52085 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%