methyl 3-(4-bromophenyl)prop-2-enoate

• ChemBase ID: 815935
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C(=O)(OC)C=Cc1ccc(cc1)Br
• Canonical SMILES: COC(=O)C=Cc1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3
• InChIKey: MFKOGXVHZUSUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-bromophenyl)prop-2-enoate
• Synonyms: METHYL 3-(4-BROMOPHENYL)ACRYLATE

Database IDs

• CAS Number: 3650-78-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2840662
• LogD (pH = 7.4): 3.2840662
• Log P: 3.2840662
• Molar Refractivity: 55.4518 cm^3
• Polarizability: 21.082468 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%