3-fluorobenzaldehyde

• ChemBase ID: 7935
• Molecular Formular: C7H5FO
• Molecular Mass: 124.1124032
• Monoisotopic Mass: 124.032443
• SMILES: c1cc(cc(c1)C=O)F
• Canonical SMILES: O=Cc1cccc(c1)F
• InChI: InChI=1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H
• InChIKey: PIKNVEVCWAAOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzaldehyde
• IUPAC Traditional name: benzaldehyde, 3-fluoro-
• Synonyms: 3-Fluorobenzaldehyde; 3-Fluorobenzaldehyde; 3-Fluorobenzaldehyde 98%; m-FLUOROBENZALDEHYDE; 间氟苯甲醛; 3-氟苯甲醛

Database IDs

• CAS Number: 456-48-4
• EC Number: 207-266-9
• MDL Number: MFCD00003348
• Beilstein Number: 970178
• PubChem SID: 24870292; 160971242; 24894875
• PubChem CID: 68009

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: 11.903295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173°C; 56-58°C/10mm; 66-68 °C/20 mmHg(lit.); 66-68°C/20mm
• Flash Point: 132.8 °F; 56 °C; 56°C; 56°C(132°F)
• Density: 1.17 g/mL at 25 °C(lit.); 1.170; 1.174; 1.18 g/ml
• Refractive Index: 1.5190; 1.52; 1.5200; n20/D 1.518; n20/D 1.518(lit.)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT, FLAMMABLE
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-37/39
• TSCA Listed: true; 是
• 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, 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: ≥97.0% (GC); 95+%; 97%
• Grade: purum
• Impurities: ≤2% 3-fluorobenzoic acid
• Linear Formula: FC6H4CHO

DETAILS

MP Biomedicals - 05201187

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158078

1 ml = approx. 1.18 g

Sigma Aldrich - F5005

Packaging
10, 50 g in glass bottle