(4-methoxy-3-nitrophenyl)methanol

• ChemBase ID: 59028
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])OC)CO
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CO
• InChI: InChI=1S/C8H9NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,10H,5H2,1H3
• InChIKey: XJVDLGZUYYAXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-nitrophenyl)methanol
• IUPAC Traditional name: (4-methoxy-3-nitrophenyl)methanol
• Synonyms: (4-Methoxy-3-nitrophenyl)methanol; 4-Methoxy-3-nitrobenzyl alcohol; 4-甲氧基-3-硝基苯甲基醇

Database IDs

• CAS Number: 41870-24-0
• MDL Number: MFCD02683526
• PubChem SID: 24874337; 162063791
• PubChem CID: 4432413

CALCULATED PROPERTIES

• Acid pKa: 14.678962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98820895
• LogD (pH = 7.4): 0.98820895
• Log P: 0.98820895
• Molar Refractivity: 46.6618 cm^3
• Polarizability: 17.246758 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.)
• Partition Coefficient: 1.31

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3OC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 523488

Packaging
5 g in glass bottle