[2-chloro-4-(piperidin-1-yl)phenyl]methanol

• ChemBase ID: 42936
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N1(c2cc(c(cc2)CO)Cl)CCCCC1
• Canonical SMILES: OCc1ccc(cc1Cl)N1CCCCC1
• InChI: InChI=1S/C12H16ClNO/c13-12-8-11(5-4-10(12)9-15)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2
• InChIKey: PDOLNWXZPRYAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(piperidin-1-yl)phenyl]methanol
• IUPAC Traditional name: [2-chloro-4-(piperidin-1-yl)phenyl]methanol
• Synonyms: (2-Chloro-4-piperidinophenyl)methanol

Database IDs

• MDL Number: MFCD11840968
• PubChem SID: 162047699
• PubChem CID: 40148021

CALCULATED PROPERTIES

• Acid pKa: 14.874551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7645097
• LogD (pH = 7.4): 2.7683022
• Log P: 2.7683506
• Molar Refractivity: 64.2493 cm^3
• Polarizability: 24.270224 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%