2-chloro-5-(dimethyl-1,2-oxazol-4-yl)benzoic acid

• ChemBase ID: 16688
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c2c(noc2C)C)cc(c(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)c1c(C)noc1C
• InChI: InChI=1S/C12H10ClNO3/c1-6-11(7(2)17-14-6)8-3-4-10(13)9(5-8)12(15)16/h3-5H,1-2H3,(H,15,16)
• InChIKey: QNQYOWGBDDAKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(dimethyl-1,2-oxazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(dimethyl-1,2-oxazol-4-yl)benzoic acid
• Synonyms: 2-Chloro-5-(3,5-dimethyl-isoxazol-4-yl)-benzoic acid

Database IDs

• MDL Number: MFCD07186325
• PubChem SID: 160979995
• PubChem CID: 3151536

CALCULATED PROPERTIES

• Acid pKa: 2.9830368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08834512
• LogD (pH = 7.4): -0.9003916
• Log P: 2.4324
• Molar Refractivity: 64.4384 cm^3
• Polarizability: 25.026922 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false