4-[(2-chloroethyl)(ethyl)amino]-2-methylbenzaldehyde

• ChemBase ID: 797248
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(c(cc(cc1)N(CC)CCCl)C)C=O
• Canonical SMILES: ClCCN(c1ccc(c(c1)C)C=O)CC
• InChI: InChI=1S/C12H16ClNO/c1-3-14(7-6-13)12-5-4-11(9-15)10(2)8-12/h4-5,8-9H,3,6-7H2,1-2H3
• InChIKey: VPQJPICTQVMGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloroethyl)(ethyl)amino]-2-methylbenzaldehyde
• IUPAC Traditional name: 4-[(2-chloroethyl)(ethyl)amino]-2-methylbenzaldehyde
• Synonyms: 4-((2-Chloroethyl)(ethyl)aMino)-2-Methylbenzaldehyde

Database IDs

• CAS Number: 92-10-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3281066
• LogD (pH = 7.4): 3.328506
• Log P: 3.3285112
• Molar Refractivity: 66.2037 cm^3
• Polarizability: 24.307074 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%