3-chloro-1,2-benzoxazole

• ChemBase ID: 83171
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: n1c(c2c(cccc2)o1)Cl
• Canonical SMILES: Clc1noc2c1cccc2
• InChI: InChI=1S/C7H4ClNO/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
• InChIKey: INWUFXPCLZRSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2-benzoxazole
• IUPAC Traditional name: 3-chloro-1,2-benzoxazole
• Synonyms: 3-Chlorobenzo[d]isoxazole; 3-Chloro-1,2-benzisoxazole

Database IDs

• CAS Number: 16263-52-8
• MDL Number: MFCD03407314
• PubChem SID: 162070290
• PubChem CID: 2779780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.180891
• LogD (pH = 7.4): 2.180891
• Log P: 2.180891
• Molar Refractivity: 39.6938 cm^3
• Polarizability: 15.794333 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30°C
• Boiling Point: 84°C/0.01mm

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%; 97%; 98%