2-(chloromethyl)-5-methyl-1,3-benzoxazole

• ChemBase ID: 33263
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: n1c(oc2c1cc(cc2)C)CCl
• Canonical SMILES: ClCc1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C9H8ClNO/c1-6-2-3-8-7(4-6)11-9(5-10)12-8/h2-4H,5H2,1H3
• InChIKey: HLMSMIKJAZQYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-5-methyl-1,3-benzoxazole
• Synonyms: 2-(Chloromethyl)-5-methyl-1,3-benzoxazole

Database IDs

• CAS Number: 41014-44-2
• MDL Number: MFCD07366537
• PubChem SID: 160996570
• PubChem CID: 2763599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4936943
• LogD (pH = 7.4): 2.4936953
• Log P: 2.4936953
• Molar Refractivity: 46.9582 cm^3
• Polarizability: 19.241205 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C @ 0.1 mBar

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%