2-chloro-4-(pyrrolidine-1-carbonyl)phenol

• ChemBase ID: 243391
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(N1CCCC1)c1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCCC1
• InChI: InChI=1S/C11H12ClNO2/c12-9-7-8(3-4-10(9)14)11(15)13-5-1-2-6-13/h3-4,7,14H,1-2,5-6H2
• InChIKey: MTQTVKWQIWHNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(pyrrolidine-1-carbonyl)phenol
• IUPAC Traditional name: 2-chloro-4-(pyrrolidine-1-carbonyl)phenol
• Synonyms: 2-chloro-4-(pyrrolidine-1-carbonyl)phenol

Database IDs

• MDL Number: MFCD06987688
• PubChem SID: 164299301
• PubChem CID: 28390350

CALCULATED PROPERTIES

• Acid pKa: 6.955851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9626862
• LogD (pH = 7.4): 1.4089824
• Log P: 1.9775151
• Molar Refractivity: 59.2565 cm^3
• Polarizability: 22.327984 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%