2-nitrocyclododecan-1-one

• ChemBase ID: 149790
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1CCCCCC(=O)C(CCCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C1CCCCCCCCCCC1=O
• InChI: InChI=1S/C12H21NO3/c14-12-10-8-6-4-2-1-3-5-7-9-11(12)13(15)16/h11H,1-10H2
• InChIKey: SIKBTEDZSLYKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrocyclododecan-1-one
• IUPAC Traditional name: 2-nitrocyclododecan-1-one
• Synonyms: 2-Nitrocyclododecanone; 2-硝基环十二酮

Database IDs

• CAS Number: 13154-31-9
• MDL Number: MFCD00015363
• PubChem SID: 24874052; 162243952
• PubChem CID: 334447

CALCULATED PROPERTIES

• Acid pKa: 5.0621777
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2505906
• LogD (pH = 7.4): 1.5465281
• Log P: 3.822652
• Molar Refractivity: 61.6719 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °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: 98%
• Linear Formula: O2NC12H21(=O)

DETAILS

Sigma Aldrich - 518875

Packaging
1 g in glass bottle