4-(4-bromophenoxy)benzaldehyde

• ChemBase ID: 140494
• Molecular Formular: C13H9BrO2
• Molecular Mass: 277.11336
• Monoisotopic Mass: 275.97859153
• SMILES: c1cc(ccc1C=O)Oc1ccc(cc1)Br
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1)Br
• InChI: InChI=1S/C13H9BrO2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-9H
• InChIKey: WMDDJOBNAOVSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(4-bromophenoxy)benzaldehyde
• Synonyms: 4-(4-Bromophenoxy)benzaldehyde; 4-(4-溴苯氧基)苯甲醛

Database IDs

• CAS Number: 69240-56-8
• MDL Number: MFCD08276811
• PubChem SID: 162234738; 24884518
• PubChem CID: 10636240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.954788
• LogD (pH = 7.4): 3.954788
• Log P: 3.954788
• Molar Refractivity: 66.5056 cm^3
• Polarizability: 25.28808 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C; 69-73°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 41-43-51/53
• Safety Statements: 24-26-37/39-57; 26-36/39-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318; H318-H317-H411-H401
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: BrC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661295

Packaging
1, 5 g in glass bottle