[(4-fluorophenyl)methyl](methyl)amine

• ChemBase ID: 69761
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: N(Cc1ccc(cc1)F)C
• Canonical SMILES: CNCc1ccc(cc1)F
• InChI: InChI=1S/C8H10FN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
• InChIKey: SZJIQLSCDIEJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl](methyl)amine
• Synonyms: (4-fluorobenzyl)methylamine; N-Methyl-4-fluorobenzylamine; 4-Fluoro-N-methylbenzylamine; N-(4-fluorobenzyl)-N-methylamine; (4-Fluoro-benzyl)-methyl-amine; N-甲基-4-氟苄胺

Database IDs

• CAS Number: 405-66-3
• MDL Number: MFCD03839848
• PubChem SID: 162035486; 24881472
• PubChem CID: 736860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4949661
• LogD (pH = 7.4): -0.3810648
• Log P: 1.6742966
• Molar Refractivity: 39.5224 cm^3
• Polarizability: 15.180922 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Boiling Point: 180-181 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 1.056 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4990(lit.)
• Hydrophobicity(logP): 1.653

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: FC6H4CH2NHCH3

DETAILS

Sigma Aldrich - 593842

Packaging
1, 5 g in glass bottle