3-fluorobenzonitrile

• ChemBase ID: 7960
• Molecular Formular: C7H4FN
• Molecular Mass: 121.1117632
• Monoisotopic Mass: 121.03277735
• SMILES: c1c(cccc1F)C#N
• Canonical SMILES: N#Cc1cccc(c1)F
• InChI: InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• InChIKey: JZTPKAROPNTQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzonitrile
• IUPAC Traditional name: benzonitrile, 3-fluoro-
• Synonyms: 3-Fluorobenzonitrile; m-Fluorobenzonitrile; 3-Fluorobenzonitrile; 3-Fluorobenzonitrile 98%; 间氟苯腈; 3-氟苯甲腈

Database IDs

• CAS Number: 403-54-3
• EC Number: 206-963-5
• MDL Number: MFCD00001797
• Beilstein Number: 1858941
• PubChem SID: 24854117; 160971267
• PubChem CID: 67880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.972044
• LogD (pH = 7.4): 1.972044
• Log P: 1.972044
• Molar Refractivity: 31.996 cm^3
• Polarizability: 11.824801 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16 °C(lit.); -16°C; -16°C
• Boiling Point: 182-183 °C/753 mmHg(lit.); 182-183°C; 182-183°C/753mm; 183°C
• Flash Point: 154.4 °F; 67°C(152°F); 68 °C; 68°C
• Density: 1.133; 1.133 g/mL at 25 °C(lit.); 1.134; 1.140
• Refractive Index: 1.5043; 1.5055; n20/D 1.5043(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Corrosive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H311-H302-H332-H315-H319-H335-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-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 3276 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: FC6H4CN

DETAILS

Sigma Aldrich - 235822

Packaging
10 g in glass bottle