(5-chloro-1H-1,3-benzodiazol-2-yl)(phenyl)methanol

• ChemBase ID: 263370
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)C(c1ccccc1)O
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)C(c1ccccc1)O
• InChI: InChI=1S/C14H11ClN2O/c15-10-6-7-11-12(8-10)17-14(16-11)13(18)9-4-2-1-3-5-9/h1-8,13,18H,(H,16,17)
• InChIKey: XYDXPSQRRZJMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1H-1,3-benzodiazol-2-yl)(phenyl)methanol
• IUPAC Traditional name: (5-chloro-1H-1,3-benzodiazol-2-yl)(phenyl)methanol
• Synonyms: (5-chloro-1H-1,3-benzodiazol-2-yl)(phenyl)methanol

Database IDs

• MDL Number: MFCD11106901
• PubChem SID: 164319280
• PubChem CID: 254367

CALCULATED PROPERTIES

• Acid pKa: 10.895292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0753317
• LogD (pH = 7.4): 3.1052747
• Log P: 3.1057947
• Molar Refractivity: 70.2741 cm^3
• Polarizability: 28.560421 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%