(2,4-dichloro-5-fluorophenyl)methanamine

• ChemBase ID: 296253
• Molecular Formular: C7H6Cl2FN
• Molecular Mass: 194.0336432
• Monoisotopic Mass: 192.98613278
• SMILES: c1c(c(cc(c1F)Cl)Cl)CN
• Canonical SMILES: NCc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H,3,11H2
• InChIKey: SPMPPFHZFBBNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloro-5-fluorophenyl)methanamine
• IUPAC Traditional name: (2,4-dichloro-5-fluorophenyl)methanamine
• Synonyms: 2,4-Dichloro-5-fluorobenzylamine; 2,4-DICHLORO-5-FLUOROBENZYLAMINE; 2,4-二氯-5-氟苄胺

Database IDs

• CAS Number: 939980-28-6
• EC Number: None
• MDL Number: MFCD06660211
• PubChem SID: 180681784
• PubChem CID: 17750783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45700032
• LogD (pH = 7.4): 0.8507824
• Log P: 2.4498055
• Molar Refractivity: 44.3574 cm^3
• Polarizability: 17.219631 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%