2-(3-fluorophenyl)ethan-1-amine

• ChemBase ID: 124270
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: c1c(F)cccc1CCN
• Canonical SMILES: NCCc1cccc(c1)F
• InChI: InChI=1S/C8H10FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
• InChIKey: AUCVZEYHEFAWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-fluorophenyl)ethanamine
• Synonyms: 3-Fluorophenethylamine; 2-(3-Fluorophenyl)ethylamine; 3-Fluorophenethylamine; (3-FLUOROBENZYL)METHYLAMINE; 2-(3-fluorophenyl)ethanamine; 3-氟苯乙胺

Database IDs

• CAS Number: 90389-84-7; 404-70-6
• MDL Number: MFCD00075376
• PubChem SID: 24861461; 162218623
• PubChem CID: 533928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.477131
• LogD (pH = 7.4): -0.73905075
• Log P: 1.5303774
• Molar Refractivity: 39.5028 cm^3
• Polarizability: 15.10724 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 °C/15 mmHg(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: FC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 347051

Packaging
5, 25 g in glass bottle