5-fluoro-2-methoxyaniline

• ChemBase ID: 100062
• Molecular Formular: C7H8FNO
• Molecular Mass: 141.1429232
• Monoisotopic Mass: 141.0589921
• SMILES: Nc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1N)F
• InChI: InChI=1S/C7H8FNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
• InChIKey: VYZUBHRSGQAROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxyaniline
• IUPAC Traditional name: 5-fluoro-2-methoxyaniline
• Synonyms: 5-Fluoro-2-methoxyaniline; 5-Fluoro-2-methoxybenzenamine; 2-Amino-4-fluoroanisole; 5-Fluoro-o-anisidine; 5-Fluoro-2-methoxyaniline; 2-氨基-4-氟-1-甲氧苯; 5-氟邻茴香胺; 5-氟-2-甲氧基苯胺; 5-氟-2-甲氧基苯胺, JRD

Database IDs

• CAS Number: 1978-39-8
• MDL Number: MFCD00077537
• PubChem SID: 162086330; 24885757
• PubChem CID: 223105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1274388
• LogD (pH = 7.4): 1.1293265
• Log P: 1.1293505
• Molar Refractivity: 37.438 cm^3
• Polarizability: 13.679353 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3°C
• Boiling Point: 90 °C/760 mmHg; 90°C/0.76mm
• Flash Point: 108 °C; 108.9°C; 226.4 °F
• Density: 1.1981; 1.1981 g/mL at 25 °C
• Refractive Index: 1.5430; n20/D 1.5438
• Hydrophobicity(logP): 1.445

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 24/25-33-36/38
• Safety Statements: 26; 26-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H373; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• 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%
• Empirical Formula (Hill Notation): C7H8FNO

DETAILS

Sigma Aldrich - 683310

Packaging
1 g in glass bottle