(2,6-dichloro-3-nitrophenyl)methanol

• ChemBase ID: 84775
• Molecular Formular: C7H5Cl2NO3
• Molecular Mass: 222.0255
• Monoisotopic Mass: 220.96464839
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)CO)Cl)[O-]
• Canonical SMILES: OCc1c(Cl)ccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5Cl2NO3/c8-5-1-2-6(10(12)13)7(9)4(5)3-11/h1-2,11H,3H2
• InChIKey: SBOJVVSPAOOEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloro-3-nitrophenyl)methanol
• IUPAC Traditional name: (2,6-dichloro-3-nitrophenyl)methanol
• Synonyms: (2,6-Dichloro-3-nitrophenyl)methanol; 2,4-Dichloro-3-(hydroxymethyl)nitrobenzene; 2,6-Dichloro-3-nitrobenzyl alcohol 97%; (2,6-dichloro-3-nitrophenyl)methanol

Database IDs

• CAS Number: 160647-01-8
• MDL Number: MFCD01566901
• PubChem SID: 162071891
• PubChem CID: 2794914

CALCULATED PROPERTIES

• Acid pKa: 14.055453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3539696
• LogD (pH = 7.4): 2.3539696
• Log P: 2.3539696
• Molar Refractivity: 48.804 cm^3
• Polarizability: 18.659775 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%; 98%