2-chloro-5-methyl-1,3-benzoxazole

• ChemBase ID: 274769
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: n1c(oc2c1cc(cc2)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)Cl
• InChI: InChI=1S/C8H6ClNO/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3
• InChIKey: AVJUFHRBOJNDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3770-60-3
• MDL Number: MFCD08060050
• PubChem SID: 164330679
• PubChem CID: 9989607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.747301
• LogD (pH = 7.4): 2.747301
• Log P: 2.747301
• Molar Refractivity: 42.7902 cm^3
• Polarizability: 17.604986 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%; 98%