(6-nitro-2H-1,3-benzodioxol-5-yl)methanol

• ChemBase ID: 138611
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1c(c(cc2c1OCO2)[N+](=O)[O-])CO
• Canonical SMILES: OCc1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
• InChIKey: XSKQKDTZQNFCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-nitro-2H-1,3-benzodioxol-5-yl)methanol
• IUPAC Traditional name: (6-nitro-2H-1,3-benzodioxol-5-yl)methanol
• Synonyms: 6-Nitropiperonyl alcohol; 4,5-Methylenedioxy-2-nitrobenzyl alcohol; 3,4-Methylenedioxy-6-nitrobenzyl alcohol; 6-硝基胡椒基醇; 6-硝基-3,4-亚甲基二氧苄乙醇

Database IDs

• CAS Number: 15341-08-9
• EC Number: 239-376-8
• MDL Number: MFCD00005825
• Beilstein Number: 13749
• PubChem SID: 162232864
• PubChem CID: 519111

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.7691137
• LogD (pH = 7.4): 0.76911366
• Log P: 0.7691137
• Molar Refractivity: 44.9613 cm^3
• Polarizability: 17.287102 Å^3
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.176931
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 121-125°C

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C8H7NO5