ol

• ChemBase ID: 137402
• Molecular Formular: C10H17N2OS
• Molecular Mass: 213.31978
• Monoisotopic Mass: 213.10615917
• SMILES: CC1(CC(C(N1[O])(C)C)CN=C=S)C
• Canonical SMILES: [O]N1C(C)(C)CC(C1(C)C)CN=C=S
• InChI: InChI=1S/C10H17N2OS/c1-9(2)5-8(6-11-7-14)10(3,4)12(9)13/h8H,5-6H2,1-4H3
• InChIKey: MZPCWCPVLFYVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 3-(Isothiocyanatomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, free radical; 3-(Isothiocyanatomethyl)-PROXYL; 3-(甲基异硫氰酰酸)-2,2,5,5-四甲基吡咯烷-1-氧自由基; 3-(甲基异硫氰酰酸)-PROXYL

Database IDs

• CAS Number: 78140-52-0
• MDL Number: MFCD00010158
• PubChem SID: 162231665
• PubChem CID: 2724303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.868438
• LogD (pH = 7.4): 1.868438
• Log P: 1.868438
• Molar Refractivity: 60.3606 cm^3
• Polarizability: 24.01569 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10H18N2OS

DETAILS

Sigma Aldrich - 253316

Features and Benefits
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