(benzyloxy)(1,3-dichloropropan-2-ylidene)amine

• ChemBase ID: 167138
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: c1c(cccc1)CON=C(CCl)CCl
• Canonical SMILES: ClCC(=NOCc1ccccc1)CCl
• InChI: InChI=1S/C10H11Cl2NO/c11-6-10(7-12)13-14-8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: FBIHQCYFKGDZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzyloxy)(1,3-dichloropropan-2-ylidene)amine
• IUPAC Traditional name: (benzyloxy)(1,3-dichloropropan-2-ylidene)amine
• Synonyms: 1,3-Dichloro-2-propanone O-Benzyloxime; N-(1,3-Dichloropropan-2-ylidene)-1-benzylimine; 1,3-Dichloro-2-propanone O-(Phenylmethyl)oxime; 1,3-Dichloropropan-2-one O-Benzyl-oxime

Database IDs

• CAS Number: 188125-86-2
• PubChem SID: 162261271
• PubChem CID: 10609582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2928512
• LogD (pH = 7.4): 3.2928808
• Log P: 3.292881
• Molar Refractivity: 58.6178 cm^3
• Polarizability: 22.78249 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• Apperance: Yellow Oil