ethyl 4-bromobenzene-1-carboximidate

• ChemBase ID: 180549
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C(=N)(c1ccc(cc1)Br)OCC
• Canonical SMILES: CCOC(=N)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,11H,2H2,1H3
• InChIKey: SKFQJMAGPTUFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromobenzene-1-carboximidate
• IUPAC Traditional name: ethyl 4-bromobenzenecarboximidate
• Synonyms: Ethyl 4-bromobenzimidate

Database IDs

• CAS Number: 64128-11-6
• PubChem SID: 164236459
• PubChem CID: 10466301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4918113
• LogD (pH = 7.4): 3.0663357
• Log P: 3.0818782
• Molar Refractivity: 63.1956 cm^3
• Polarizability: 20.03826 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true