(5-nitrofuran-2-yl)methanol

• ChemBase ID: 150280
• Molecular Formular: C5H5NO4
• Molecular Mass: 143.0975
• Monoisotopic Mass: 143.02185765
• SMILES: c1cc(oc1CO)[N+](=O)[O-]
• Canonical SMILES: OCc1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H5NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2
• InChIKey: NDSTUUPEXNCUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitrofuran-2-yl)methanol
• IUPAC Traditional name: (5-nitrofuran-2-yl)methanol
• Synonyms: 5-Nitrofurfuryl alcohol; 5-硝基糠醇

Database IDs

• CAS Number: 2493-04-1
• MDL Number: MFCD00272267
• PubChem SID: 162244441; 24867160
• PubChem CID: 17230

CALCULATED PROPERTIES

• Acid pKa: 13.49843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29541788
• LogD (pH = 7.4): 0.29541755
• Log P: 0.2954179
• Molar Refractivity: 31.8428 cm^3
• Polarizability: 11.747604 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.283 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.582(lit.)

Safety Information

• RTECS: LU9174000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C5H5NO4

DETAILS

Sigma Aldrich - 433977

Packaging
1 g in glass bottle