4-(2-bromoprop-2-en-1-yl)-1-chloro-2-methylbenzene

• ChemBase ID: 73842
• Molecular Formular: C10H10BrCl
• Molecular Mass: 245.5434
• Monoisotopic Mass: 243.96544
• SMILES: Clc1c(cc(cc1)CC(=C)Br)C
• Canonical SMILES: BrC(=C)Cc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C10H10BrCl/c1-7-5-9(6-8(2)11)3-4-10(7)12/h3-5H,2,6H2,1H3
• InChIKey: TUSNQPVRYWLEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoprop-2-en-1-yl)-1-chloro-2-methylbenzene
• IUPAC Traditional name: 4-(2-bromoprop-2-en-1-yl)-1-chloro-2-methylbenzene
• Synonyms: 2-Bromo-3-(4-chloro-3-methylphenyl)prop-1-ene; 5-(2-Bromoallyl)-2-chlorotoluene

Database IDs

• MDL Number: MFCD06201202
• PubChem SID: 162038761
• PubChem CID: 2756889

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4348464
• LogD (pH = 7.4): 4.4348464
• Log P: 4.4348464
• Molar Refractivity: 57.8795 cm^3
• Polarizability: 21.910982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true