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3275-95-4 molecular structure
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(2,5-dimethoxyphenyl)methanamine

ChemBase ID: 34347
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1(cc(c(cc1)OC)CN)OC
Canonical SMILES:
COc1ccc(c(c1)CN)OC
InChI:
InChI=1S/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3
InChIKey:
UWMCHDDHXMFKMA-UHFFFAOYSA-N

Cite this record

CBID:34347 http://www.chembase.cn/molecule-34347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,5-dimethoxyphenyl)methanamine
IUPAC Traditional name
(2,5-dimethoxyphenyl)methanamine
Synonyms
1-(2,5-Dimethoxyphenyl)methanamine
2,5-Dimethoxybenzylamine
2,5-Dimethoxybenzylamine
2,5-二甲氧基苄胺
CAS Number
3275-95-4
MDL Number
MFCD00052811
PubChem SID
160997654
24878456
PubChem CID
18652

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0879326  LogD (pH = 7.4) -0.6974126 
Log P 0.78367174  Molar Refractivity 47.4578 cm3
Polarizability 18.72418 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
95 °C/0.2 mmHg(lit.) expand Show data source
95-100°C/1mm expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.11 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.548(lit.) expand Show data source
Hydrophobicity(logP)
1.102 expand Show data source
Storage Warning
Corrosive/Store under Nitrogen expand Show data source
IRRITANT expand Show data source
RTECS
DP4430000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 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
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
(CH3O)2C6H3CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 540315 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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