methyl 2-chloro-4-(1H-pyrazol-1-yl)benzoate

• ChemBase ID: 40580
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(c(cc(n2nccc2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C11H9ClN2O2/c1-16-11(15)9-4-3-8(7-10(9)12)14-6-2-5-13-14/h2-7H,1H3
• InChIKey: HXJXLEKOOHNJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-(pyrazol-1-yl)benzoate
• Synonyms: Methyl 2-chloro-4-(1H-pyrazol-1-yl)benzenecarboxylate; Methyl 2-chloro-4-(1H-pyrazol-1-yl)-benzenecarboxylate

Database IDs

• CAS Number: 313674-09-8
• MDL Number: MFCD04124715
• PubChem SID: 162045343
• PubChem CID: 2763554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.666529
• LogD (pH = 7.4): 2.6665852
• Log P: 2.666586
• Molar Refractivity: 61.2498 cm^3
• Polarizability: 23.732752 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%