5-chloro-1,3-benzoxazole

• ChemBase ID: 67318
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: o1cnc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nco2
• InChI: InChI=1S/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
• InChIKey: VWMQXAYLHOSRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzoxazole
• IUPAC Traditional name: benzoxazole, 5-chloro-
• Synonyms: 5-Chlorobenzoxazole; 5-Chlorobenzoxazole; 5-氯苯并噁唑; 5-氯苯并唑

Database IDs

• CAS Number: 17200-29-2
• MDL Number: MFCD00216939
• PubChem SID: 24884810; 162033054
• PubChem CID: 28398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.923909
• LogD (pH = 7.4): 1.92391
• Log P: 1.9239101
• Molar Refractivity: 37.5279 cm^3
• Polarizability: 15.691421 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C; 42-46 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: DM4690000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H4ClNO

DETAILS

Sigma Aldrich - 666602

Packaging
5 g in glass bottle