2,5-difluorobenzaldehyde

• ChemBase ID: 9043
• Molecular Formular: C7H4F2O
• Molecular Mass: 142.1028664
• Monoisotopic Mass: 142.02302119
• SMILES: c1(ccc(c(c1)C=O)F)F
• Canonical SMILES: O=Cc1cc(F)ccc1F
• InChI: InChI=1S/C7H4F2O/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
• InChIKey: VVVOJODFBWBNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzaldehyde
• IUPAC Traditional name: 2,5-difluorobenzaldehyde
• Synonyms: 2,5-Difluorobenzaldehyde; 2,5-Difluorobenzaldehyde 98%; 2,5-Difluorobenzaldehyde; 2,5-二氟苯甲醛

Database IDs

• CAS Number: 2646-90-4
• EC Number: 000-000-0
• MDL Number: MFCD00010327
• Beilstein Number: 2573664
• PubChem SID: 24856060; 160972350
• PubChem CID: 137663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9711521
• LogD (pH = 7.4): 1.9711521
• Log P: 1.9711521
• Molar Refractivity: 33.0748 cm^3
• Polarizability: 11.709236 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Boiling Point: 67-69 °C/17 mmHg(lit.); 67-69°C/17mm; 67-69°C/17mm
• Flash Point: 138.2 °F; 58°C; 58°C(136°F); 59 °C
• Density: 1.308; 1.308 g/mL at 25 °C(lit.)
• Refractive Index: 1.498; 1.4980; 1.4985; n20/D 1.498(lit.)
• Hydrophobicity(logP): 1.947

Safety Information

• Storage Warning: Air Sensitive; Flammable/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3

Product Information

• Purity: 95%; 98%
• Linear Formula: F2C6H3CHO

DETAILS

Sigma Aldrich - 265187

Packaging
1, 5, 25 g in glass bottle