2-fluorobenzaldehyde

• ChemBase ID: 96846
• Molecular Formular: C7H5FO
• Molecular Mass: 124.1124032
• Monoisotopic Mass: 124.032443
• SMILES: Fc1c(cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1F
• InChI: InChI=1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H
• InChIKey: ZWDVQMVZZYIAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorobenzaldehyde
• IUPAC Traditional name: 2-fluor-benzaldehyd
• Synonyms: 2-Fluorobenzaldehyde; 2-Fluorobenzaldehyde 97%; 2-fluorobenzaldehyde; 邻氟苯甲醛; 2-氟苯甲醛

Database IDs

• CAS Number: 446-52-6
• EC Number: 207-171-2
• MDL Number: MFCD00003302
• Beilstein Number: 507155
• PubChem SID: 24870280; 162083491; 24894872
• PubChem CID: 67970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8284501
• LogD (pH = 7.4): 1.8284501
• Log P: 1.8284501
• Molar Refractivity: 32.8584 cm^3
• Polarizability: 11.904734 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44.5 °C(lit.); -45°C; -45°C
• Boiling Point: 172-174°C; 172-175°C; 90-91 °C/46 mmHg(lit.)
• Flash Point: 131 °F; 55 °C; 55°C; 55°C(131°F)
• Density: 1.178; 1.178 g/mL at 25 °C(lit.); 1.180
• Refractive Index: 1.5220; n20/D 1.521; n20/D 1.521(lit.)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Irritant/Air Sensitive/Store under Argon
• RTECS: CU6140000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 10-36/37/38
• Safety Statements: 16-26-36; 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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: ≥98.0% (GC); 97%
• Grade: purum
• Impurities: ~2% 2-fluorobenzoic acid
• Linear Formula: FC6H4CHO

DETAILS

Sigma Aldrich - F4807

Packaging
10, 100 g in glass bottle