methyl 4-(3-bromopropoxy)benzoate

• ChemBase ID: 40276
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: C(=O)(c1ccc(cc1)OCCCBr)OC
• Canonical SMILES: BrCCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H13BrO3/c1-14-11(13)9-3-5-10(6-4-9)15-8-2-7-12/h3-6H,2,7-8H2,1H3
• InChIKey: UXQAWAAALKEOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-bromopropoxy)benzoate
• IUPAC Traditional name: methyl 4-(3-bromopropoxy)benzoate
• Synonyms: Methyl 4-(3-bromopropoxy)benzenecarboxylate; Methyl 4-(3-bromopropoxy)benzoate

Database IDs

• CAS Number: 135998-88-8
• MDL Number: MFCD01814575
• PubChem SID: 162045039
• PubChem CID: 3709742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7289963
• LogD (pH = 7.4): 2.7289963
• Log P: 2.7289963
• Molar Refractivity: 61.7387 cm^3
• Polarizability: 23.71183 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

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

Product Information

• Purity: >95%