5-bromo-2-chloro-N-methylbenzamide

• ChemBase ID: 57319
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: c1(C(=O)NC)c(ccc(c1)Br)Cl
• Canonical SMILES: CNC(=O)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C8H7BrClNO/c1-11-8(12)6-4-5(9)2-3-7(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: JKYTZJSGPWNIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-N-methylbenzamide
• IUPAC Traditional name: 5-bromo-2-chloro-N-methylbenzamide
• Synonyms: 5-Bromo-2-chloro-N-methylbenzamide

Database IDs

• CAS Number: 435273-54-4
• MDL Number: MFCD05853706
• PubChem SID: 162062082
• PubChem CID: 7661681

CALCULATED PROPERTIES

• Acid pKa: 13.191646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4203594
• LogD (pH = 7.4): 2.420359
• Log P: 2.4203594
• Molar Refractivity: 52.4607 cm^3
• Polarizability: 19.844992 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false