5-(4-bromophenyl)-1,2-oxazole-3-carbohydrazide

• ChemBase ID: 142123
• Molecular Formular: C10H8BrN3O2
• Molecular Mass: 282.09342
• Monoisotopic Mass: 280.97998851
• SMILES: c1cc(ccc1c1cc(no1)C(=O)NN)Br
• Canonical SMILES: NNC(=O)c1noc(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrN3O2/c11-7-3-1-6(2-4-7)9-5-8(14-16-9)10(15)13-12/h1-5H,12H2,(H,13,15)
• InChIKey: MKPZSOFCTGFTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,2-oxazole-3-carbohydrazide
• IUPAC Traditional name: 5-(4-bromophenyl)-1,2-oxazole-3-carbohydrazide
• Synonyms: 5-(4-Bromophenyl)isoxazole-3-carboxylic acid hydrazide; 5-(4-溴苯基)异噁唑-3-羧酸酰肼

Database IDs

• CAS Number: 870703-96-1
• MDL Number: MFCD06798097
• PubChem SID: 24883346; 162236354
• PubChem CID: 16217811

CALCULATED PROPERTIES

• Acid pKa: 12.272525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6133474
• LogD (pH = 7.4): 1.6137745
• Log P: 1.6137853
• Molar Refractivity: 63.327 cm^3
• Polarizability: 24.372984 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8BrN3O2

DETAILS

Sigma Aldrich - 644625

Packaging
1 g in glass bottle