4-(2-bromoethoxy)benzaldehyde

• ChemBase ID: 41007
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=Cc1ccc(cc1)OCCBr
• Canonical SMILES: BrCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C9H9BrO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7H,5-6H2
• InChIKey: XFHTVCMRNSBQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)benzaldehyde
• IUPAC Traditional name: 4-(2-bromoethoxy)benzaldehyde
• Synonyms: 4-(2-bromoethoxy)benzenecarboxaldehyde 95%; 4-(2-bromoethoxy)benzaldehyde; 4-(2-Bromoethoxy)benzenecarbaldehyde

Database IDs

• CAS Number: 52191-15-8
• MDL Number: MFCD00021074
• PubChem SID: 162045770
• PubChem CID: 262706

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: 19.333063 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 64 °C; 61-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%