3-[4-(chloromethyl)phenyl]-1-methyl-1H-pyrazole

• ChemBase ID: 76011
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: n1(ccc(n1)c1ccc(cc1)CCl)C
• Canonical SMILES: ClCc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C11H11ClN2/c1-14-7-6-11(13-14)10-4-2-9(8-12)3-5-10/h2-7H,8H2,1H3
• InChIKey: YLJMPTWMRVXTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chloromethyl)phenyl]-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-[4-(chloromethyl)phenyl]-1-methylpyrazole
• Synonyms: 3-[4-(chloromethyl)phenyl]-1-methyl-1H-pyrazole; 3-[4-(Chloromethyl)phenyl]-1-methyl-1H-pyrazole; 4-(1-Methyl-1H-pyrazol-3-yl)benzyl chloride 97%

Database IDs

• CAS Number: 916766-83-1
• MDL Number: MFCD09702351
• PubChem SID: 162040929
• PubChem CID: 24229472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.021296
• LogD (pH = 7.4): 3.0214221
• Log P: 3.0214236
• Molar Refractivity: 69.5925 cm^3
• Polarizability: 23.508394 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 97%