4-(4-chlorophenyl)piperidin-4-ol

• ChemBase ID: 34863
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C1(c2ccc(cc2)Cl)(CCNCC1)O
• Canonical SMILES: OC1(CCNCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
• InChIKey: LZAYOZUFUAMFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)piperidin-4-ol
• Synonyms: 4-(4-Chlorophenyl)piperidin-4-ol; 4-(4-Chlorophenyl)-4-hydroxypiperidine; 4-(4-Chlorophenyl)-4-hydroxypiperidine; Haloperidol metabolite I; 4-(4-Chlorophenyl)-4-hydroxypiperidine; 4-(p-Chlorophenyl)-4-hydroxypiperidine; 4-Hydroxy-4-(p-chlorophenyl)piperidine; NSC 89568; 4-(4-Chlorophenyl)-4-hydroxy-piperidine; 4-(4-Chlorophenyl)-4-piperidinol; HALOPERIDOL METABOLITE I; 4-(4-氯苯基)-4-哌啶醇; 4-(4-氯苯基)-4-羟基哌啶; 4-(4-氯苯基)-4-羟基哌啶

Database IDs

• CAS Number: 119836-12-3; 39512-49-7
• EC Number: 254-479-8
• MDL Number: MFCD00006001
• Beilstein Number: 165923
• PubChem SID: 24892880; 160998170
• PubChem CID: 38282

CALCULATED PROPERTIES

• Acid pKa: 13.965811
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7768415
• LogD (pH = 7.4): -0.5950311
• Log P: 1.3774676
• Molar Refractivity: 57.7247 cm^3
• Polarizability: 22.806858 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >117°C (dec.); 137-140 °C(lit.); 137-140°C; 137-141°C; 137-142°C

Safety Information

• Storage Condition: 2-8°C; Refrigerator; Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~98%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C11H14ClNO

DETAILS

MP Biomedicals - 02198989

Purity: ~98%

Sigma Aldrich - C66056

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C66056.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.