1-nitronaphthalene-2-carbaldehyde

• ChemBase ID: 144701
• Molecular Formular: C11H7NO3
• Molecular Mass: 201.17818
• Monoisotopic Mass: 201.04259309
• SMILES: c1ccc2c(c1)ccc(c2[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc2c(c1[N+](=O)[O-])cccc2
• InChI: InChI=1S/C11H7NO3/c13-7-9-6-5-8-3-1-2-4-10(8)11(9)12(14)15/h1-7H
• InChIKey: XQIMHJNMEFIADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitronaphthalene-2-carbaldehyde
• IUPAC Traditional name: 1-nitronaphthalene-2-carbaldehyde
• Synonyms: 1-Nitro-2-naphthaldehyde; 1-硝基-2-萘醛

Database IDs

• CAS Number: 101327-84-8
• MDL Number: MFCD03427164
• PubChem SID: 24879478; 162238913
• PubChem CID: 4576022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.615209
• LogD (pH = 7.4): 2.615209
• Log P: 2.615209
• Molar Refractivity: 56.4169 cm^3
• Polarizability: 21.590775 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110 °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: O2NC10H6CHO

DETAILS

Sigma Aldrich - 555592

Packaging
1, 5 g in glass bottle