6-chloro-3,4-dimethyl-2-nitrophenol

• ChemBase ID: 77626
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: Clc1cc(c(c(c1O)[N+](=O)[O-])C)C
• Canonical SMILES: Cc1cc(Cl)c(c(c1C)[N+](=O)[O-])O
• InChI: InChI=1S/C8H8ClNO3/c1-4-3-6(9)8(11)7(5(4)2)10(12)13/h3,11H,1-2H3
• InChIKey: LMTRWXYYWXXVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-nitrophenol
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-nitrophenol
• Synonyms: 3-Chloro-5,6-dimethyl-2-hydroxynitrobenzene; 2-Chloro-4,5-dimethyl-6-nitrophenol

Database IDs

• CAS Number: 74098-29-6
• MDL Number: MFCD01313712
• PubChem SID: 162042498
• PubChem CID: 2735731

CALCULATED PROPERTIES

• Acid pKa: 5.5306544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.958569
• LogD (pH = 7.4): 1.6042069
• Log P: 3.2405522
• Molar Refractivity: 50.2508 cm^3
• Polarizability: 18.328354 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Irritant