4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 144634
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: c1cc(c(cc1C1(CCNCC1)O)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)C1(O)CCNCC1
• InChI: InChI=1S/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2
• InChIKey: RALRVIPTUXSBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-piperidinol; 4-(4-氯-3-(三氟甲基)苯基)-4-哌啶醇

Database IDs

• CAS Number: 21928-50-7
• EC Number: 244-665-7
• MDL Number: MFCD00066999
• PubChem SID: 24879586; 162238846
• PubChem CID: 89107

CALCULATED PROPERTIES

• Acid pKa: 13.9050865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.89704204
• LogD (pH = 7.4): 0.29271796
• Log P: 2.255316
• Molar Refractivity: 63.6984 cm^3
• Polarizability: 24.011465 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141 °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: 97%
• Empirical Formula (Hill Notation): C12H13ClF3NO

DETAILS

Sigma Aldrich - 556823

Packaging
25 g in glass bottle