2-(chloromethyl)-1,3-benzoxazole

• ChemBase ID: 40368
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: n1c(oc2c1cccc2)CCl
• Canonical SMILES: ClCc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H6ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
• InChIKey: ANRDUCQCZKLSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-1,3-benzoxazole
• Synonyms: 2-(Chloromethyl)-1,3-benzoxazole; 2-(Chloromethyl)benzo[d]oxazole

Database IDs

• CAS Number: 41014-43-1
• MDL Number: MFCDN/A5664964; MFCD05664964
• PubChem SID: 162045131
• PubChem CID: 2061989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9802736
• LogD (pH = 7.4): 1.980274
• Log P: 1.980274
• Molar Refractivity: 41.917 cm^3
• Polarizability: 17.479742 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C @ 0.2 mBar; 75°C/0.15mm; 75°C/0.2mm
• Partition Coefficient: 1.604
• Hydrophobicity(logP): 1.977

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%