(3-chloro-5-fluorophenyl)methanamine

• ChemBase ID: 93694
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: NCc1cc(cc(c1)F)Cl
• Canonical SMILES: NCc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C7H7ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
• InChIKey: XJCYOVBALKWQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-fluorophenyl)methanamine
• IUPAC Traditional name: (3-chloro-5-fluorophenyl)methanamine
• Synonyms: 3-Chloro-5-fluorobenzylamine; 3-Chloro-5-fluorobenzylamine; 3-氯-5-氟苄胺

Database IDs

• CAS Number: 90390-33-3
• EC Number: None
• MDL Number: MFCD06213787
• PubChem SID: 162080379
• PubChem CID: 457616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1042495
• LogD (pH = 7.4): 0.05565564
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.250193 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; Corrosive
• 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%