4-(4-bromophenyl)piperidin-4-ol

• ChemBase ID: 92257
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: OC1(c2ccc(cc2)Br)CCNCC1
• Canonical SMILES: OC1(CCNCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
• InChIKey: QNLXJYQUWCNYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)piperidin-4-ol
• IUPAC Traditional name: 4-(4-bromophenyl)piperidin-4-ol
• Synonyms: 4-(4-Bromophenyl)-4-piperidinol; 4-(4-Bromophenyl)-4-hydroxypiperidine; 4-(4-溴苯基)-4-哌啶醇

Database IDs

• CAS Number: 57988-58-6
• EC Number: 261-065-0
• MDL Number: MFCD00067034
• PubChem SID: 24865454; 162078955
• PubChem CID: 93911

CALCULATED PROPERTIES

• Acid pKa: 13.974146
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6124885
• LogD (pH = 7.4): -0.43214417
• Log P: 1.5421755
• Molar Refractivity: 60.5427 cm^3
• Polarizability: 23.690002 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H14BrNO

DETAILS

Sigma Aldrich - 407445

Packaging
5 g in glass bottle