2-chloro-4-(1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase ID: 43087
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: c1(c(cc(n2ncnc2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)n1cncn1
• InChI: InChI=1S/C9H6ClN3O2/c10-8-3-6(13-5-11-4-12-13)1-2-7(8)9(14)15/h1-5H,(H,14,15)
• InChIKey: JFHJCXYONKJMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 2-chloro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylic acid; 2-Chloro-4-(1H-1,2,4-triazol-1-yl)-benzenecarboxylic acid

Database IDs

• MDL Number: MFCD09152733
• PubChem SID: 162047850
• PubChem CID: 18795027

CALCULATED PROPERTIES

• Acid pKa: 3.5807545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28919128
• LogD (pH = 7.4): -1.7187476
• Log P: 1.5007145
• Molar Refractivity: 55.6548 cm^3
• Polarizability: 20.815838 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244 °C; 242-244°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%