2,5-dichloro-7-methyl-1,3-benzoxazole

• ChemBase ID: 275699
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: n1c2c(oc1Cl)c(cc(c2)Cl)C
• Canonical SMILES: Clc1cc(C)c2c(c1)nc(o2)Cl
• InChI: InChI=1S/C8H5Cl2NO/c1-4-2-5(9)3-6-7(4)12-8(10)11-6/h2-3H,1H3
• InChIKey: OZSHCLAIZGBQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-7-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2,5-dichloro-7-methyl-1,3-benzoxazole
• Synonyms: 2,5-dichloro-7-methyl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11890750
• PubChem SID: 164331609
• PubChem CID: 14169824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3513458
• LogD (pH = 7.4): 3.3513458
• Log P: 3.3513458
• Molar Refractivity: 47.595 cm^3
• Polarizability: 19.502264 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%