2-bromo-6-fluorobenzaldehyde

• ChemBase ID: 43053
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: c1(c(F)cccc1Br)C=O
• Canonical SMILES: O=Cc1c(F)cccc1Br
• InChI: InChI=1S/C7H4BrFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• InChIKey: PJNILWKRAKKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluorobenzaldehyde
• IUPAC Traditional name: 2-bromo-6-fluorobenzaldehyde
• Synonyms: 2-bromo-6-fluorobenzenecarbaldehyde; 2-Bromo-6-fluorobenzaldehyde; 2-Bromo-6-fluorobenzaldehyde; 2-溴-6-氟苯甲醛

Database IDs

• CAS Number: 360575-28-6
• MDL Number: MFCD03407341
• PubChem SID: 162047816
• PubChem CID: 22473977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5972028
• LogD (pH = 7.4): 2.5972028
• Log P: 2.5972028
• Molar Refractivity: 40.4812 cm^3
• Polarizability: 14.92427 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-47°C; 43-47 °C; 45 - 48 °C; 45-48°C
• Boiling Point: 100-102°C/8mm
• Flash Point: >110 °C; >230 °F; 92°C
• Density: 1.700

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C7H4BrFO

DETAILS

Sigma Aldrich - 709824

Packaging
1 g in glass bottle