[2-(4-chlorophenoxy)-5-nitrophenyl]methanol

• ChemBase ID: 42005
• Molecular Formular: C13H10ClNO4
• Molecular Mass: 279.6758
• Monoisotopic Mass: 279.02983549
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1)[N+](=O)[O-])CO)Cl
• Canonical SMILES: OCc1cc(ccc1Oc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H10ClNO4/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-7,16H,8H2
• InChIKey: MVOOLOJTIUWDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenoxy)-5-nitrophenyl]methanol
• IUPAC Traditional name: [2-(4-chlorophenoxy)-5-nitrophenyl]methanol
• Synonyms: [2-(4-Chlorophenoxy)-5-nitrophenyl]methanol

Database IDs

• MDL Number: MFCD08056656
• PubChem SID: 162046768
• PubChem CID: 18526028

CALCULATED PROPERTIES

• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.276742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2502122
• LogD (pH = 7.4): 3.250212
• Log P: 3.2502122
• Molar Refractivity: 71.2442 cm^3
• Polarizability: 26.89174 Å^3

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%