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4393-09-3 molecular structure
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(2,3-dimethoxyphenyl)methanamine

ChemBase ID: 34348
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1cc(c(c(c1)OC)OC)CN
Canonical SMILES:
NCc1cccc(c1OC)OC
InChI:
InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3
InChIKey:
LVMPWFJVYMXSNY-UHFFFAOYSA-N

Cite this record

CBID:34348 http://www.chembase.cn/molecule-34348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dimethoxyphenyl)methanamine
IUPAC Traditional name
(2,3-dimethoxyphenyl)methanamine
Synonyms
1-(2,3-Dimethoxyphenyl)methanamine
2,3-Dimethoxybenzylamine
(2,3-Dimethoxyphenyl)methylamine
2,3-Dimethoxybenzylamine
(2,3-dimethoxyphenyl)methanamine
2,3-二甲氧基苄胺
CAS Number
4393-09-3
EC Number
224-515-7
MDL Number
MFCD00052392
PubChem SID
24851401
160997655
PubChem CID
78106

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0951622  LogD (pH = 7.4) -0.719739 
Log P 0.78367174  Molar Refractivity 47.4578 cm3
Polarizability 18.726645 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
137 °C/11 mmHg(lit.) expand Show data source
137°C/11.25mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.13 expand Show data source
1.13 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.54(lit.) expand Show data source
Hydrophobicity(logP)
0.752 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Linear Formula
(CH3O)2C6H3CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189855 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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