2-amino-6-fluorobenzonitrile

• ChemBase ID: 6871
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: C(#N)c1c(N)cccc1F
• Canonical SMILES: N#Cc1c(N)cccc1F
• InChI: InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
• InChIKey: IQUNZGOZUJITBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-fluorobenzonitrile
• IUPAC Traditional name: 2-amino-6-fluorobenzonitrile
• Synonyms: 2-Amino-6-fluorobenzonitrile; 6-Fluoro-2-aminobenzonitrile; 2-Cyano-3-fluorophenylamine; 2-Amino-6-fluoro-benzonitrile; 6-Amino-2-fluorobenzenecarbonitrile; 2-Amino-6-fluorobenzonitrile 98%; 6-Fluoroanthranilonitrile; 2-Amino-6-fluorobenzonitrile; 2-氰基-3-氟苯胺; 2-氨基-6-氟苯腈; 2-氨基-6-氟苯甲腈

Database IDs

• CAS Number: 77326-36-4
• MDL Number: MFCD00015477
• Beilstein Number: 3588945
• PubChem SID: 160970178; 24866895
• PubChem CID: 522659

CALCULATED PROPERTIES

• Acid pKa: 19.191729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1430751
• LogD (pH = 7.4): 1.1431174
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.988195 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 124-127°C; 125-127°C; 125-128 °C(lit.); 125-129°C; 125-129°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H319
• GHS Precautionary statements: P261-P305+P351+P338-P361-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: H2NC6H3(F)CN

DETAILS

Sigma Aldrich - 429856

Packaging
1, 10 g in glass bottle
Application
A medicinal chemistry intermediate used for the preparation of tacrine-related compounds1 and antifolate and antibacterial quinazoline derivatives.2