ol

• ChemBase ID: 151188
• Molecular Formular: C10H17N2O
• Molecular Mass: 181.25478
• Monoisotopic Mass: 181.13408817
• SMILES: CC1(CC(CC(N1[O])(C)C)C#N)C
• Canonical SMILES: [O]N1C(C)(C)CC(CC1(C)C)C#N
• InChI: InChI=1S/C10H17N2O/c1-9(2)5-8(7-11)6-10(3,4)12(9)13/h8H,5-6H2,1-4H3
• InChIKey: OCIQOBBYJWEKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Cyano-TEMPO; 4-氰基-TEMPO

Database IDs

• CAS Number: 38078-71-6
• MDL Number: MFCD00191964
• PubChem SID: 162245345; 24864436
• PubChem CID: 16212508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.035622
• LogD (pH = 7.4): 1.035622
• Log P: 1.035622
• Molar Refractivity: 50.8115 cm^3
• Polarizability: 19.982752 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-27-28-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H17N2O

DETAILS

Sigma Aldrich - 392227

Packaging
100 mg in glass bottle