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

• ChemBase ID: 149029
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])CO
• Canonical SMILES: OCc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O5/c1-5-6(4-11)2-7(9(12)13)3-8(5)10(14)15/h2-3,11H,4H2,1H3
• InChIKey: HLBXFLNVFJFEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-3,5-dinitrophenyl)methanol
• IUPAC Traditional name: (2-methyl-3,5-dinitrophenyl)methanol
• Synonyms: 2-Methyl-3,5-dinitrobenzyl alcohol; 2-甲基-3,5-二硝基苯甲醇

Database IDs

• CAS Number: 80866-94-0
• EC Number: 279-597-7
• MDL Number: MFCD00044680
• PubChem SID: 162243198; 24851769
• PubChem CID: 600986

CALCULATED PROPERTIES

• Acid pKa: 14.304515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5992858
• LogD (pH = 7.4): 1.5992857
• Log P: 1.5992858
• Molar Refractivity: 52.5645 cm^3
• Polarizability: 18.478142 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H2(NO2)2CH2OH

DETAILS

Sigma Aldrich - 196541

Packaging
1, 5 g in glass bottle