(2-chloro-4-fluorophenyl)methanamine

• ChemBase ID: 10426
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: c1c(cc(c(c1)CN)Cl)F
• Canonical SMILES: NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C7H7ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H,4,10H2
• InChIKey: CBKWAXKMZUULLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-fluorophenyl)methanamine
• IUPAC Traditional name: (2-chloro-4-fluorophenyl)methanamine
• Synonyms: 2-Chloro-4-fluorobenzylamine; 2-Chloro-4-fluorobenzyl amine; 2-Chloro-4-fluorobenzylamine; (2-Chloro-4-fluorophenyl)methylamine; 2-Chloro-4-fluorobenzylamine 97%; 2-氯-4-氟苄基胺

Database IDs

• CAS Number: 15205-11-5
• EC Number: 000-000-0
• MDL Number: MFCD00042532
• Beilstein Number: 2936421
• PubChem SID: 160973733
• PubChem CID: 139909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0928483
• LogD (pH = 7.4): 0.113130726
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.253965 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/15mm; 94-95°C/15mm; 94-96°C/15mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.535; 1.5350

Safety Information

• Storage Warning: Air Sensitive; AIR SENSITIVE, CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• 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: false; 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: 95%; 97%