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

• ChemBase ID: 66361
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: N(C)Cc1cc(ccc1)F
• Canonical SMILES: CNCc1cccc(c1)F
• InChI: InChI=1S/C8H10FN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
• InChIKey: ZXWCKKSSCIFVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl](methyl)amine
• Synonyms: 3-Fluoro-N-methylbenzylamine; 1-(3-fluorophenyl)-N-methylmethanamine; (3-Fluorobenzyl)methylamine; N-甲基-3-氟苄胺

Database IDs

• CAS Number: 90389-84-7
• MDL Number: MFCD04623547
• PubChem SID: 162032099; 24882385
• PubChem CID: 457577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4818126
• LogD (pH = 7.4): -0.30750492
• Log P: 1.6742966
• Molar Refractivity: 39.5224 cm^3
• Polarizability: 15.180906 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183-184 °C(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 1.015 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4990(lit.)
• Partition Coefficient: 1.57

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: 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+%; 97%
• Linear Formula: FC6H4CH2NHCH3

DETAILS

Sigma Aldrich - 631108

Packaging
1, 5 g in glass bottle