azocan-2-one

• ChemBase ID: 83112
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1C(=O)CCCCCC1
• Canonical SMILES: O=C1CCCCCCN1
• InChI: InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9)
• InChIKey: CJYXCQLOZNIMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azocan-2-one
• IUPAC Traditional name: 2-azacyclooctanone
• Synonyms: 2-Azocanone; Oenantholactam; 2-Oxo-heptamethyleneimine; 2-Azacyclooctanone; Enantholactam; Hexahydro-2(1H)-azocinone; 1-Aza-2-cyclooctanone; azocan-2-one; 2-氧代-七亚甲基亚胺; 2-氮杂环辛酮; 6-氢-2(1H)-氮杂环酮; 氮杂环辛酮; 庚内酰胺

Database IDs

• CAS Number: 673-66-5
• EC Number: 211-611-9
• MDL Number: MFCD00003271
• Beilstein Number: 108987
• PubChem SID: 24886801; 162070231; 24891456
• PubChem CID: 12657

CALCULATED PROPERTIES

• Acid pKa: 15.06896
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7540966
• LogD (pH = 7.4): 0.7540967
• Log P: 0.7540967
• Molar Refractivity: 36.0609 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~30 °C; 35-38 °C(lit.)
• Boiling Point: 148-150 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: CN4810000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); 95+%; 98%
• Grade: technical
• Impurities: ≤5% water
• Empirical Formula (Hill Notation): C7H13NO

DETAILS

Sigma Aldrich - A94638

Packaging
5 g in glass bottle