(3-chloro-2,4-difluorophenyl)methanamine

• ChemBase ID: 296299
• Molecular Formular: C7H6ClF2N
• Molecular Mass: 177.5790464
• Monoisotopic Mass: 177.01568332
• SMILES: c1cc(c(c(c1CN)F)Cl)F
• Canonical SMILES: NCc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C7H6ClF2N/c8-6-5(9)2-1-4(3-11)7(6)10/h1-2H,3,11H2
• InChIKey: PIIMDRFSWYVCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2,4-difluorophenyl)methanamine
• IUPAC Traditional name: (3-chloro-2,4-difluorophenyl)methanamine
• Synonyms: 3-Chloro-2,4-difluorobenzylamine; 3-氯-2,4-二氟苄胺

Database IDs

• CAS Number: 886761-65-5
• EC Number: None
• MDL Number: MFCD06660335
• PubChem SID: 180681830
• PubChem CID: 17750823

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8840403
• LogD (pH = 7.4): 0.50464886
• Log P: 1.9884628
• Molar Refractivity: 39.769 cm^3
• Polarizability: 15.088889 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%