4-bromo-2,6-difluorobenzaldehyde

• ChemBase ID: 100082
• Molecular Formular: C7H3BrF2O
• Molecular Mass: 220.9989264
• Monoisotopic Mass: 219.93353316
• SMILES: O=Cc1c(cc(cc1F)Br)F
• Canonical SMILES: O=Cc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H3BrF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
• InChIKey: CZGVAISJIQNQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-difluorobenzaldehyde
• IUPAC Traditional name: 4-bromo-2,6-difluorobenzaldehyde
• Synonyms: 4-Bromo-2,6-difluorobenzaldehyde; 4-Bromo-2,6-difluorobenzaldehyde; 4-溴-2,6-二氟苯甲醛

Database IDs

• CAS Number: 537013-51-7
• MDL Number: MFCD03094459
• PubChem SID: 162086336
• PubChem CID: 2773290

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: 14.849859 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 76-81 °C; 76-81°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Air Sensitive; Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 96%
• Empirical Formula (Hill Notation): C7H3BrF2O

DETAILS

Sigma Aldrich - 706957

Packaging
5 g in glass bottle