4-[(4-bromophenyl)methoxy]benzaldehyde

• ChemBase ID: 26063
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: O=Cc1ccc(OCc2ccc(Br)cc2)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-9H,10H2
• InChIKey: HGCGRPJQAXHMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(4-bromophenyl)methoxy]benzaldehyde
• Synonyms: 4-(4-Bromobenzyloxy)benzaldehyde; 4-[(4-Bromobenzyl)oxy]benzenecarbaldehyde; 4-(4-溴苄氧基)苯甲醛

Database IDs

• CAS Number: 149833-95-4
• MDL Number: MFCD02091001
• PubChem SID: 160989370; 24878677
• PubChem CID: 737490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0213027
• LogD (pH = 7.4): 4.0213027
• Log P: 4.0213027
• Molar Refractivity: 71.3406 cm^3
• Polarizability: 27.056278 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.); 91 - 93 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 96%
• Linear Formula: BrC6H4CH2OC6H4CHO

DETAILS

Sigma Aldrich - 543330

Packaging
1, 10 g in glass bottle