5-amino-2-fluorobenzonitrile

• ChemBase ID: 13666
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: c1(ccc(c(c1)C#N)F)N
• Canonical SMILES: N#Cc1cc(N)ccc1F
• InChI: InChI=1S/C7H5FN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
• InChIKey: HHTRAISBAAXRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluorobenzonitrile
• IUPAC Traditional name: 5-amino-2-fluorobenzonitrile
• Synonyms: 5-Amino-2-fluorobenzonitrile; 2-Fluoro-5-aminobenzonitrile; 5-Amino-2-fluorobenzonitrile; 3-Cyano-4-fluoroaniline; 5-Amino-2-fluorobenzonitrile 98%; 3-氰基-4-氟苯胺; 5-氨基-2-氟苯腈

Database IDs

• CAS Number: 53312-81-5
• MDL Number: MFCD00277872
• PubChem SID: 24883063; 160976973
• PubChem CID: 2737673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1428115
• LogD (pH = 7.4): 1.1431141
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.987149 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-96°C; 92-96 °C(lit.); 92-96°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.239

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Corrosive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H318
• GHS Precautionary statements: P261-P305+P351+P338-P361-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H3(F)CN

DETAILS

Sigma Aldrich - 639877

Packaging
5, 25 g in glass bottle