2-chlorophenol; 3,3-dimethyl-1-phenylurea

• ChemBase ID: 126536
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: Oc1ccccc1Cl.CN(C)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N(C)C)Nc1ccccc1.Oc1ccccc1Cl
• InChI: InChI=1S/C9H12N2O.C6H5ClO/c1-11(2)9(12)10-8-6-4-3-5-7-8;7-5-3-1-2-4-6(5)8/h3-7H,1-2H3,(H,10,12);1-4,8H
• InChIKey: NYKAIYWZWWMAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenol; 3,3-dimethyl-1-phenylurea
• IUPAC Traditional name: 1,1-dimethyl-3-phenylurea; 2-chlorophenol
• Synonyms: Chlorophenol red

Database IDs

• CAS Number: 4430-20-0
• PubChem SID: 162220868
• PubChem CID: 66589125; 20486
• Chemspider ID: 21106425
• Wikipedia Title: Chlorophenol_red

CALCULATED PROPERTIES

• Acid pKa: 13.473075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3247628
• LogD (pH = 7.4): 1.3247625
• Log P: 1.3247628
• Molar Refractivity: 49.3911 cm^3
• Polarizability: 18.181742 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true