4-[(2-chloroethyl)(methyl)amino]benzaldehyde

• ChemBase ID: 291723
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: O=Cc1ccc(N(CCCl)C)cc1
• Canonical SMILES: ClCCN(c1ccc(cc1)C=O)C
• InChI: InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3
• InChIKey: IYFULQJDHJGQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloroethyl)(methyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[(2-chloroethyl)(methyl)amino]benzaldehyde
• Synonyms: 4-((2-Chloroethyl)(methyl)amino)benzaldehyde

Database IDs

• CAS Number: 94-31-5
• MDL Number: MFCD00071777
• PubChem SID: 180677254
• PubChem CID: 66745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4581892
• LogD (pH = 7.4): 2.4582808
• Log P: 2.4582818
• Molar Refractivity: 56.4139 cm^3
• Polarizability: 20.7052 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%