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

• ChemBase ID: 144266
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: COC(=O)/C=C/c1cccc(c1)Br
• Canonical SMILES: COC(=O)/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+
• InChIKey: GPBINNSHRSTZQE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(3-bromophenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(3-bromophenyl)prop-2-enoate
• Synonyms: Methyl 3-bromocinnamate, predominantly trans

Database IDs

• CAS Number: 79432-87-4
• MDL Number: MFCD00296965
• PubChem SID: 162238481
• PubChem CID: 1482751

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: 21.082663 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9BrO2

DETAILS

Sigma Aldrich - 734551

Packaging
1 g in glass bottle