(5-methylfuran-2-yl)methanamine

• ChemBase ID: 34350
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: c1c(oc(c1)C)CN
• Canonical SMILES: Cc1ccc(o1)CN
• InChI: InChI=1S/C6H9NO/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3
• InChIKey: YSEAGSCGERFGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylfuran-2-yl)methanamine
• IUPAC Traditional name: (5-methylfuran-2-yl)methanamine
• Synonyms: (5-Methyl-2-furyl)methylamine; 5-Methyl-2-furylmethylamine; 5-Methylfurfurylamine; (5-methylfuran-2-yl)methanamine; 5-甲基糠胺; 5-甲基-2-呋喃甲胺

Database IDs

• CAS Number: 14003-16-8
• MDL Number: MFCD00143471
• PubChem SID: 24866016; 160997657
• PubChem CID: 2724683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1137605
• LogD (pH = 7.4): -0.42717156
• Log P: 0.35882223
• Molar Refractivity: 32.072 cm^3
• Polarizability: 12.319369 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-73 °C/10 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.997 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2734 8/PG 2

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H9NO

DETAILS

Sigma Aldrich - 415626

Packaging
5 g in glass bottle