2-amino-5-fluorobenzonitrile

• ChemBase ID: 97954
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: N#Cc1c(ccc(c1)F)N
• Canonical SMILES: N#Cc1cc(F)ccc1N
• InChI: InChI=1S/C7H5FN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
• InChIKey: VFQDFQDXMNVDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluorobenzonitrile
• IUPAC Traditional name: 2-amino-5-fluorobenzonitrile
• Synonyms: 2-Amino-5-fluorobenzonitrile; 2-Amino-5-fluorobenzonitrile; 2-氨基-5-氟苯腈

Database IDs

• CAS Number: 61272-77-3
• MDL Number: MFCD02683869
• PubChem SID: 162084431; 24883230
• PubChem CID: 2737704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.143021
• LogD (pH = 7.4): 1.1431167
• Log P: 1.143118
• Molar Refractivity: 36.6964 cm^3
• Polarizability: 12.986957 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 96°C; 92-96 °C(lit.); 92-96°C
• Boiling Point: 138 °C/15 mmHg(lit.); 138°C/15mm
• Hydrophobicity(logP): 1.145

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC6H3(F)CN

DETAILS

Sigma Aldrich - 642924

Packaging
1, 10 g in glass bottle