(4-chloro-3-fluorophenyl)methanamine

• ChemBase ID: 179976
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: NCc1cc(c(cc1)Cl)F
• Canonical SMILES: NCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H7ClFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
• InChIKey: HSNPBYKCCNMQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-fluorophenyl)methanamine
• IUPAC Traditional name: (4-chloro-3-fluorophenyl)methanamine
• Synonyms: 4-Chloro-3-fluorobenzyl amine; 4-Chloro-3-fluorobenzylamine; 4-氯-3-氟苄胺

Database IDs

• CAS Number: 72235-58-6
• EC Number: None
• MDL Number: MFCD04116008
• PubChem SID: 164235886
• PubChem CID: 2757541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1169655
• LogD (pH = 7.4): -0.017095048
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.2721615 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: 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%