1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 306777
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1(c(nn(c1)CCCl)C)C=O
• Canonical SMILES: ClCCn1cc(c(n1)C)C=O
• InChI: InChI=1S/C7H9ClN2O/c1-6-7(5-11)4-10(9-6)3-2-8/h4-5H,2-3H2,1H3
• InChIKey: LIJDHFFQPSUECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-chloroethyl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-chloroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 120842-54-8
• MDL Number: MFCD02766898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9092665
• LogD (pH = 7.4): 0.9094657
• Log P: 0.90946823
• Molar Refractivity: 55.4802 cm^3
• Polarizability: 16.289843 Å^3
• Polar Surface Area: 34.89 Å^2