2-(4-bromophenoxy)butanoyl chloride

• ChemBase ID: 56716
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: C(=O)(C(Oc1ccc(Br)cc1)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrClO2/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3
• InChIKey: SMNPEWBYDYGUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)butanoyl chloride
• IUPAC Traditional name: 2-(4-bromophenoxy)butanoyl chloride
• Synonyms: 2-(4-Bromophenoxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197834
• PubChem SID: 162061479
• PubChem CID: 46779588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6869268
• LogD (pH = 7.4): 3.6869268
• Log P: 3.6869268
• Molar Refractivity: 59.105 cm^3
• Polarizability: 23.214914 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false