7-methoxy-2-nitronaphtho[2,1-b]furan

• ChemBase ID: 156509
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-]
• Canonical SMILES: COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4/c1-17-9-3-4-10-8(6-9)2-5-12-11(10)7-13(18-12)14(15)16/h2-7H,1H3
• InChIKey: BRRIJZQYTOFDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-nitronaphtho[2,1-b]furan
• IUPAC Traditional name: 7-methoxy-2-nitronaphtho[2,1-b]furan
• Synonyms: 2-Nitro-7-methoxynaphtho[2,1-b]furan; 2-硝基-7-甲氧基萘并[2,1-b]呋喃

Database IDs

• CAS Number: 75965-74-1
• MDL Number: MFCD01712342
• Beilstein Number: 5749492
• PubChem SID: 162250646
• PubChem CID: 53424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.99345
• LogD (pH = 7.4): 2.99345
• Log P: 2.99345
• Molar Refractivity: 64.3905 cm^3
• Polarizability: 26.600641 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C13H9NO4

DETAILS

Sigma Aldrich - BCR312

Legal Information
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