2-(5-chloro-1H-1,3-benzodiazol-2-yl)-6-methylphenol

• ChemBase ID: 245175
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)c1c(c(ccc1)C)O
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)c1cccc(c1O)C
• InChI: InChI=1S/C14H11ClN2O/c1-8-3-2-4-10(13(8)18)14-16-11-6-5-9(15)7-12(11)17-14/h2-7,18H,1H3,(H,16,17)
• InChIKey: VIFGEAGVLKMFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-6-methylphenol; 2-(6-chloro-1H-1,3-benzodiazol-2-yl)-6-methylphenol
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-6-methylphenol; 2-(5-chloro-3H-1,3-benzodiazol-2-yl)-6-methylphenol
• Synonyms: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-6-methylphenol; 2-(6-chloro-1H-benzimidazol-2-yl)-6-methylphenol

Database IDs

• MDL Number: MFCD11539903
• PubChem SID: 164301085
• PubChem CID: 43141415

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.93
• LOG S: -3.86
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 9.485971
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.020105
• LogD (pH = 7.4): 4.0935383
• Log P: 4.098175
• Molar Refractivity: 81.897 cm^3
• Polarizability: 29.163027 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 4.126

Product Information

• Purity: 95%