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

• ChemBase ID: 39821
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C(=C\c1ccc(Br)cc1)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
• InChIKey: MFKOGXVHZUSUAF-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(4-bromophenyl)prop-2-enoate; methyl 3-(4-bromophenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(4-bromophenyl)prop-2-enoate; methyl 3-(4-bromophenyl)prop-2-enoate
• Synonyms: Methyl 3-(4-bromophenyl)acrylate; Methyl (E)-3-(4-bromophenyl)acrylate; Methyl trans-4-bromocinnamate

Database IDs

• CAS Number: 71205-17-9; 3650-78-0
• MDL Number: MFCD00157162
• PubChem SID: 161003128
• PubChem CID: 816774

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

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%