2-(dimethylamino)-6-fluorobenzonitrile

• ChemBase ID: 8555
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: C(#N)c1c(N(C)C)cccc1F
• Canonical SMILES: N#Cc1c(F)cccc1N(C)C
• InChI: InChI=1S/C9H9FN2/c1-12(2)9-5-3-4-8(10)7(9)6-11/h3-5H,1-2H3
• InChIKey: WWNKVUULRIWDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-6-fluorobenzonitrile
• IUPAC Traditional name: 2-(dimethylamino)-6-fluorobenzonitrile
• Synonyms: 2-(Dimethylamino)-6-fluorobenzonitrile 97%; 2-Dimethylamino-6-fluorobenzonitrile; 2-Dimethylamino-6-fluorobenzonitrile; 2-二甲基氨-6-氟苯甲腈

Database IDs

• CAS Number: 96994-73-9
• EC Number: 000-000-0
• MDL Number: MFCD00052221
• Beilstein Number: 2718721
• PubChem SID: 160971862
• PubChem CID: 2737104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0800853
• LogD (pH = 7.4): 2.0800877
• Log P: 2.080088
• Molar Refractivity: 46.4246 cm^3
• Polarizability: 16.64871 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-135°C; 131-135°C/5mm
• Refractive Index: 1.552; 1.5520

Safety Information

• Storage Warning: Harmful; TOXIC
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%