(3,6-dichloro-2-fluorophenyl)methanamine

• ChemBase ID: 296842
• Molecular Formular: C7H6Cl2FN
• Molecular Mass: 194.0336432
• Monoisotopic Mass: 192.98613278
• SMILES: c1cc(c(c(c1Cl)CN)F)Cl
• Canonical SMILES: NCc1c(Cl)ccc(c1F)Cl
• InChI: InChI=1S/C7H6Cl2FN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2
• InChIKey: CSAKSJHNYMDUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dichloro-2-fluorophenyl)methanamine
• IUPAC Traditional name: (3,6-dichloro-2-fluorophenyl)methanamine
• Synonyms: 3,6-Dichloro-2-fluorobenzylamine; 3,6-二氯-2-氟苄胺, JRD

Database IDs

• MDL Number: MFCD09025386
• PubChem SID: 180682373
• PubChem CID: 46737552

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.34101993
• LogD (pH = 7.4): 1.1746756
• Log P: 2.4498055
• Molar Refractivity: 44.3574 cm^3
• Polarizability: 17.22145 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%