3-bromo-2,6-difluorobenzaldehyde

• ChemBase ID: 99812
• Molecular Formular: C7H3BrF2O
• Molecular Mass: 220.9989264
• Monoisotopic Mass: 219.93353316
• SMILES: O=Cc1c(c(ccc1F)Br)F
• Canonical SMILES: O=Cc1c(F)ccc(c1F)Br
• InChI: InChI=1S/C7H3BrF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H
• InChIKey: OXBHKEYDKAWFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-difluorobenzaldehyde
• IUPAC Traditional name: 3-bromo-2,6-difluorobenzaldehyde
• Synonyms: 3-Bromo-2,6-difluorobenzaldehyde 98%; 3-Bromo-2,6-difluorobenzaldehyde; 3-BroMo-2,6-difluorobenzaldehyde; 3-溴-2,6-二氟苯甲醛

Database IDs

• CAS Number: 398456-82-1
• EC Number: None
• MDL Number: MFCD08282773
• PubChem SID: 162086059
• PubChem CID: 22139701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7399046
• LogD (pH = 7.4): 2.7399046
• Log P: 2.7399046
• Molar Refractivity: 40.6976 cm^3
• Polarizability: 14.855888 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C; 53-57°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%