2-nitronaphthalen-1-ol

• ChemBase ID: 81850
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: [N+](=O)(c1c(c2ccccc2cc1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C10H7NO3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H
• InChIKey: MUCCHGOWMZTLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitronaphthalen-1-ol
• IUPAC Traditional name: 2-nitronaphthalen-1-ol
• Synonyms: 1-Hydroxy-2-nitronaphthalene; 2-Nitro-1-naphthol; 2-Nitro-1-naphthol; 2-硝基-1-萘酚

Database IDs

• CAS Number: 607-24-9
• EC Number: 210-131-7
• MDL Number: MFCD00003956
• PubChem SID: 162068969; 24849909
• PubChem CID: 69083

CALCULATED PROPERTIES

• Acid pKa: 6.288529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.534333
• LogD (pH = 7.4): 1.5056164
• Log P: 2.5991414
• Molar Refractivity: 50.8096 cm^3
• Polarizability: 20.295597 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.); 123-125°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: O2NC10H6OH

DETAILS

MP Biomedicals - 05216359

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161152

Packaging
5 g in glass bottle