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

• ChemBase ID: 73924
• Molecular Formular: C13H8ClNO
• Molecular Mass: 229.66172
• Monoisotopic Mass: 229.02944156
• SMILES: o1nc2c(c1c1ccccc1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(on2)c1ccccc1
• InChI: InChI=1S/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H
• InChIKey: MUHJZJKVEQASGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-phenyl-2,1-benzoxazole
• IUPAC Traditional name: 5-chloro-3-phenyl-2,1-benzoxazole
• Synonyms: 5-Chloro-3-phenylbenzo[c]isoxazole; 5-Chloro-3-phenylanthranil; 5-Chloro-3-phenyl-2,1-benzisoxazole; GT-44; 5-氯-3-苯基苯并异噁唑; 5-氯-3-苯基-2,1-苯并异噁唑; 5-氯-3-苯基-2,1-苯并异噻唑

Database IDs

• CAS Number: 719-64-2
• EC Number: 211-950-2
• MDL Number: MFCD00014573
• PubChem SID: 162038843; 24883214
• PubChem CID: 347291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8843882
• LogD (pH = 7.4): 3.8843894
• Log P: 3.8843894
• Molar Refractivity: 63.3967 cm^3
• Polarizability: 26.698967 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117°C; 115-116°C; 115-117 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98+%
• Application(s): Cytostatic
• Empirical Formula (Hill Notation): C13H8ClNO

DETAILS

Sigma Aldrich - 642657

Packaging
1, 5 g in glass bottle