4-(benzyloxy)-3-bromobenzaldehyde

• ChemBase ID: 44531
• Molecular Formular: C14H11BrO2
• Molecular Mass: 291.13994
• Monoisotopic Mass: 289.99424159
• SMILES: c1(c(OCc2ccccc2)ccc(c1)C=O)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OCc1ccccc1
• InChI: InChI=1S/C14H11BrO2/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: LMAYCCCBNRUZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-bromobenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-bromobenzaldehyde
• Synonyms: 4-(Benzyloxy)-3-bromobenzenecarbaldehyde; 4-(benzyloxy)-3-bromobenzaldehyde; 4-Benzyloxy-3-bromo-benzaldehyde

Database IDs

• CAS Number: 1000414-11-8; 69455-12-5
• MDL Number: MFCD02629356
• PubChem SID: 162049294
• PubChem CID: 1494338

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: 27.064014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C; 96 - 99 °C; 96-99°C
• Hydrophobicity(logP): 4.217

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%