2,3-difluorobenzaldehyde

• ChemBase ID: 9041
• Molecular Formular: C7H4F2O
• Molecular Mass: 142.1028664
• Monoisotopic Mass: 142.02302119
• SMILES: c1cc(c(c(c1)C=O)F)F
• Canonical SMILES: O=Cc1cccc(c1F)F
• InChI: InChI=1S/C7H4F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
• InChIKey: WDBAXYQUOZDFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorobenzaldehyde
• IUPAC Traditional name: 2,3-difluorobenzaldehyde
• Synonyms: 2,3-Difluorobenzaldehyde; 2,3-Difluorobenzaldehyde 98%; 2,3-Difluorobenzaldehyde; 2,3-二氟苯甲醛

Database IDs

• CAS Number: 2646-91-5
• MDL Number: MFCD00010292
• Beilstein Number: 2961554
• PubChem SID: 24856056; 160972348
• PubChem CID: 137664

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: 11.706878 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-65 °C/17 mmHg(lit.); 64-65°C/17mm; 69-70°C/15mm; 70°C/15mm
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Density: 1.301; 1.301 g/mL at 25 °C(lit.)
• Refractive Index: 1.499; 1.4990; 1.5000; n20/D 1.499(lit.)
• Hydrophobicity(logP): 1.846

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: 23-26-37-60; 26
• 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%; 97%; 98%
• Linear Formula: F2C6H3CHO

DETAILS

Sigma Aldrich - 265144

Packaging
1, 5 g in glass bottle