2-(chloromethyl)-6-fluoro-1,3-benzoxazole

• ChemBase ID: 237346
• Molecular Formular: C8H5ClFNO
• Molecular Mass: 185.5828032
• Monoisotopic Mass: 185.00436969
• SMILES: n1c(oc2c1ccc(c2)F)CCl
• Canonical SMILES: ClCc1nc2c(o1)cc(cc2)F
• InChI: InChI=1S/C8H5ClFNO/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2
• InChIKey: JVUWLFQJNVEUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-fluoro-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-6-fluoro-1,3-benzoxazole
• Synonyms: 2-(chloromethyl)-6-fluoro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD18861556
• PubChem SID: 164293256
• PubChem CID: 10103886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1229753
• LogD (pH = 7.4): 2.1229758
• Log P: 2.1229758
• Molar Refractivity: 42.1334 cm^3
• Polarizability: 17.196203 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%