5-(4-bromophenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 114146
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(noc(c1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: MLMNGXLPBJRYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33282-23-4
• MDL Number: MFCD06245167
• PubChem SID: 24883367; 162099290
• PubChem CID: 2771350

CALCULATED PROPERTIES

• Acid pKa: 3.9059544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1172465
• LogD (pH = 7.4): -0.49330148
• Log P: 2.7172036
• Molar Refractivity: 57.0207 cm^3
• Polarizability: 22.479315 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)
• Partition Coefficient: 2.81

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• 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, Gloves

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H6BrNO3

DETAILS

Sigma Aldrich - 645001

Packaging
1, 5 g in glass bottle