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14003-16-8 molecular structure
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(5-methylfuran-2-yl)methanamine

ChemBase ID: 34350
Molecular Formular: C6H9NO
Molecular Mass: 111.14176
Monoisotopic Mass: 111.06841391
SMILES and InChIs

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

Cite this record

CBID:34350 http://www.chembase.cn/molecule-34350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
14003-16-8
MDL Number
MFCD00143471
PubChem SID
160997657
24866016
PubChem CID
2724683

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1137605  LogD (pH = 7.4) -0.42717156 
Log P 0.35882223  Molar Refractivity 32.072 cm3
Polarizability 12.319369 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
71-73 °C/10 mmHg(lit.) expand Show data source
Flash Point
134.6 °F expand Show data source
57 °C expand Show data source
Density
0.997 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.488(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2734 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2734 8/PG 2 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415626 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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