2-chloro-4-(2,5-dimethyl-1H-pyrrol-1-yl)phenol

• ChemBase ID: 42694
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: n1(c2cc(c(cc2)O)Cl)c(ccc1C)C
• Canonical SMILES: Oc1ccc(cc1Cl)n1c(C)ccc1C
• InChI: InChI=1S/C12H12ClNO/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(13)7-10/h3-7,15H,1-2H3
• InChIKey: SUGYSBSEOIJZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2,5-dimethyl-1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 2-chloro-4-(2,5-dimethylpyrrol-1-yl)phenol
• Synonyms: 2-Chloro-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzenol

Database IDs

• MDL Number: MFCD03844860
• PubChem SID: 162047457
• PubChem CID: 2764552

CALCULATED PROPERTIES

• Acid pKa: 9.064754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.824282
• LogD (pH = 7.4): 2.815127
• Log P: 2.8244
• Molar Refractivity: 72.8955 cm^3
• Polarizability: 24.319227 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%