(furan-2-ylmethyl)(methyl)amine

• ChemBase ID: 114614
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: c1(occc1)CNC
• Canonical SMILES: CNCc1ccco1
• InChI: InChI=1S/C6H9NO/c1-7-5-6-3-2-4-8-6/h2-4,7H,5H2,1H3
• InChIKey: DGLIOWSKNOCHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(methyl)amine
• IUPAC Traditional name: 2-furanmethanamine, N-methyl-
• Synonyms: Furan-2-ylmethyl-methyl-amine hydrochloride; N-Methylfurfurylamine; (2-furylmethyl)methylamine; N-(2-furylmethyl)-N-methylamine; N-甲基糠基胺

Database IDs

• CAS Number: 99839-46-0; 4753-75-7
• EC Number: 225-278-2
• MDL Number: MFCD05864734; MFCD00020961
• PubChem SID: 162099914; 24874454
• PubChem CID: 78492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1283326
• LogD (pH = 7.4): -0.42426437
• Log P: 0.5918413
• Molar Refractivity: 31.6969 cm^3
• Polarizability: 12.395347 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 196°C
• Boiling Point: 148-152 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)
• Partition Coefficient: 1.146
• Hydrophobicity(logP): 0.686

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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 1993 3/PG 3

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H9NO

DETAILS

Sigma Aldrich - 524964

Packaging
1 g in glass bottle