3,6-dibromo-2-fluorobenzaldehyde

• ChemBase ID: 142625
• Molecular Formular: C7H3Br2FO
• Molecular Mass: 281.9045232
• Monoisotopic Mass: 279.85346694
• SMILES: c1cc(c(c(c1Br)C=O)F)Br
• Canonical SMILES: O=Cc1c(Br)ccc(c1F)Br
• InChI: InChI=1S/C7H3Br2FO/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
• InChIKey: IWLKVQWSDXDHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromo-2-fluorobenzaldehyde
• IUPAC Traditional name: 3,6-dibromo-2-fluorobenzaldehyde
• Synonyms: 3,6-Dibromo-2-fluorobenzaldehyde; 3,6-二溴-2-氟代苯甲醛

Database IDs

• CAS Number: 870703-68-7
• MDL Number: MFCD08276775
• PubChem SID: 24883880; 162236851
• PubChem CID: 16217925

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3659554
• LogD (pH = 7.4): 3.3659554
• Log P: 3.3659554
• Molar Refractivity: 48.104 cm^3
• Polarizability: 18.107567 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H3Br2FO

DETAILS

Sigma Aldrich - 652393

Packaging
1, 5 g in glass bottle