methyl 4-(tribromomethyl)benzoate

• ChemBase ID: 89300
• Molecular Formular: C9H7Br3O2
• Molecular Mass: 386.86268
• Monoisotopic Mass: 383.79961546
• SMILES: O=C(c1ccc(cc1)C(Br)(Br)Br)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(Br)(Br)Br
• InChI: InChI=1S/C9H7Br3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
• InChIKey: JVGOHYPPKZFDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(tribromomethyl)benzoate
• IUPAC Traditional name: methyl 4-(tribromomethyl)benzoate
• Synonyms: Methyl 4-tribromomethylbenzoate

Database IDs

• MDL Number: MFCD07783028
• PubChem SID: 162076181
• PubChem CID: 26966853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9257495
• LogD (pH = 7.4): 3.9257495
• Log P: 3.9257495
• Molar Refractivity: 66.9869 cm^3
• Polarizability: 25.45513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true