5-fluoro-2-methoxybenzonitrile

• ChemBase ID: 94222
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: Fc1ccc(c(c1)C#N)OC
• Canonical SMILES: N#Cc1cc(F)ccc1OC
• InChI: InChI=1S/C8H6FNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
• InChIKey: XNCVSNKXADJGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxybenzonitrile
• IUPAC Traditional name: 5-fluoro-2-methoxybenzonitrile
• Synonyms: 5-Fluoro-2-methoxybenzonitrile; 5-Fluoro-2-methoxybenzonitrile; 5-氟-2-甲氧基苯甲腈; 5-氟-2-甲氧基苯腈

Database IDs

• CAS Number: 189628-38-4
• MDL Number: MFCD02683503
• PubChem SID: 162080877; 24874641
• PubChem CID: 2782746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8143727
• LogD (pH = 7.4): 1.8143727
• Log P: 1.8143727
• Molar Refractivity: 38.4592 cm^3
• Polarizability: 14.37466 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 117-120 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: FC6H3(OCH3)CN

DETAILS

Sigma Aldrich - 527734

Packaging
1, 5 g in glass bottle