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1142-18-3 molecular structure
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4-(benzyloxy)-N-methylaniline

ChemBase ID: 139655
Molecular Formular: C14H15NO
Molecular Mass: 213.275
Monoisotopic Mass: 213.11536411
SMILES and InChIs

SMILES:
CNc1ccc(cc1)OCc1ccccc1
Canonical SMILES:
CNc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C14H15NO/c1-15-13-7-9-14(10-8-13)16-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
InChIKey:
BCSUDKSCMABXKY-UHFFFAOYSA-N

Cite this record

CBID:139655 http://www.chembase.cn/molecule-139655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-N-methylaniline
IUPAC Traditional name
4-(benzyloxy)-N-methylaniline
Synonyms
4-Benzyloxy-N-methylaniline
4-苄氧基-N-甲基苯胺
CAS Number
1142-18-3
MDL Number
MFCD00658358
PubChem SID
162233903
24882377
PubChem CID
16217645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
631035 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6092687  LogD (pH = 7.4) 3.0044918 
Log P 3.0128257  Molar Refractivity 67.3276 cm3
Polarizability 25.450665 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
204-206 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.066 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6040(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
41-43-51/53 expand Show data source
Safety Statements
26-39-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5CH2OC6H4NHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 631035 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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