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836-41-9 molecular structure
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N-[(4-methoxyphenyl)methylidene]aniline

ChemBase ID: 140525
Molecular Formular: C14H13NO
Molecular Mass: 211.25912
Monoisotopic Mass: 211.09971404
SMILES and InChIs

SMILES:
COc1ccc(cc1)/C=N/c1ccccc1
Canonical SMILES:
COc1ccc(cc1)/C=N/c1ccccc1
InChI:
InChI=1S/C14H13NO/c1-16-14-9-7-12(8-10-14)11-15-13-5-3-2-4-6-13/h2-11H,1H3
InChIKey:
MSWPGMRTURVKRJ-UHFFFAOYSA-N

Cite this record

CBID:140525 http://www.chembase.cn/molecule-140525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methoxyphenyl)methylidene]aniline
(NE)-N-[(4-methoxyphenyl)methylidene]aniline
IUPAC Traditional name
N-[(4-methoxyphenyl)methylidene]aniline
(NE)-N-[(4-methoxyphenyl)methylidene]aniline
Synonyms
N-(4-Methoxybenzylidene)aniline
p-Anisaldehyde anil
N-(4-Methoxybenzal)aniline
N-(4-甲氧亚苄基)苯胺
N-(4-甲氧基苯亚甲基)苯胺
CAS Number
836-41-9
EC Number
212-647-8
MDL Number
MFCD00025836
Beilstein Number
642337
PubChem SID
162234769
24885557
PubChem CID
98633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.689177  LogD (pH = 7.4) 3.6898272 
Log P 3.6898355  Molar Refractivity 67.8508 cm3
Polarizability 25.011019 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-64°C expand Show data source
63-67 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 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
22-36/37/38 expand Show data source
22-36/37/38-51/53 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
26-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680362 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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