methyl 4-(3-bromopropyl)benzoate

• ChemBase ID: 52937
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1c(ccc(c1)CCCBr)C(=O)OC
• Canonical SMILES: BrCCCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H13BrO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,2-3,8H2,1H3
• InChIKey: VMHPVAWXMHRICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-bromopropyl)benzoate
• IUPAC Traditional name: methyl 4-(3-bromopropyl)benzoate
• Synonyms: Methyl 4-(3-bromopropyl)benzoate

Database IDs

• CAS Number: 113100-86-0
• MDL Number: MFCD14708223
• PubChem SID: 162057700
• PubChem CID: 10801120

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.48269
• LogD (pH = 7.4): 3.48269
• Log P: 3.48269
• Molar Refractivity: 60.2897 cm^3
• Polarizability: 22.895315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%