2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 42298
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: n1(nc(cc1)C)c1cc(c(C(=O)O)cc1)Cl
• Canonical SMILES: Cc1ccn(n1)c1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-7-4-5-14(13-7)8-2-3-9(11(15)16)10(12)6-8/h2-6H,1H3,(H,15,16)
• InChIKey: JBSFTFLMZMRNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(3-methylpyrazol-1-yl)benzoic acid
• Synonyms: 2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzenecarboxylic acid; 2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)-benzenecarboxylic acid

Database IDs

• CAS Number: 220461-68-7
• MDL Number: MFCD08056672
• PubChem SID: 162047061
• PubChem CID: 10847454

CALCULATED PROPERTIES

• Acid pKa: 3.6528058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5744496
• LogD (pH = 7.4): -0.88430417
• Log P: 2.23624
• Molar Refractivity: 61.0722 cm^3
• Polarizability: 23.40934 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 189 °C; 186-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%