3-(2-bromoethoxy)benzaldehyde

• ChemBase ID: 41006
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=Cc1cc(OCCBr)ccc1
• Canonical SMILES: BrCCOc1cccc(c1)C=O
• InChI: InChI=1S/C9H9BrO2/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6-7H,4-5H2
• InChIKey: FYSRAGLPXRVAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethoxy)benzaldehyde
• IUPAC Traditional name: 3-(2-bromoethoxy)benzaldehyde
• Synonyms: 3-(2-Bromoethoxy)benzenecarboxaldehyde; 3-(2-Bromoethoxy)benzenecarbaldehyde; 3-(2-bromoethoxy)benzaldehyde

Database IDs

• CAS Number: 186191-19-5
• MDL Number: MFCD00665178
• PubChem SID: 162045769
• PubChem CID: 2735565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.378062
• LogD (pH = 7.4): 2.378062
• Log P: 2.378062
• Molar Refractivity: 51.432 cm^3
• Polarizability: 19.333618 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126 - 130 °C @ 0.2mm Hg; 126-130°C/0.2mm

Safety Information

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

Product Information

• Purity: >95%