3-fluoro-N-methylaniline

• ChemBase ID: 141934
• Molecular Formular: C7H8FN
• Molecular Mass: 125.1435232
• Monoisotopic Mass: 125.06407748
• SMILES: CNc1cccc(c1)F
• Canonical SMILES: CNc1cccc(c1)F
• InChI: InChI=1S/C7H8FN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: FHYDHJXZZQCXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-methylaniline
• IUPAC Traditional name: 3-fluoro-N-methylaniline
• Synonyms: 3-fluoro-N-methylaniline; 3-Fluoro-N-methylaniline; 3-氟-N-甲基苯胺; 3-氟-氮-甲基苯胺

Database IDs

• CAS Number: 1978-37-6
• MDL Number: MFCD02683095
• PubChem SID: 162236166; 24882367
• PubChem CID: 2759011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5782253
• LogD (pH = 7.4): 1.588592
• Log P: 1.5887259
• Molar Refractivity: 36.4682 cm^3
• Polarizability: 12.965482 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94 °C/19 mmHg(lit.); 94°C/19mm
• Flash Point: 123.8 °F; 51 °C; 86°C(187°F)
• Density: 1.1069 g/mL at 25 °C(lit.); 1.11
• Refractive Index: n20/D 1.5390(lit.)
• Hydrophobicity(logP): 2.086

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1992; UN2810
• German water hazard class: 2
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-22-41; 20/21/22-33-36/38
• Safety Statements: 26-28-36/37; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H318; H311-H302-H332-H315-H319-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H4NHCH3

DETAILS

Sigma Aldrich - 630969

Packaging
1, 5 g in glass bottle