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3381-48-4 molecular structure
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4-fluoro-N-[(4-methoxyphenyl)methylidene]aniline

ChemBase ID: 142063
Molecular Formular: C14H12FNO
Molecular Mass: 229.2495832
Monoisotopic Mass: 229.09029223
SMILES and InChIs

SMILES:
COc1ccc(cc1)/C=N/c1ccc(cc1)F
Canonical SMILES:
COc1ccc(cc1)/C=N/c1ccc(cc1)F
InChI:
InChI=1S/C14H12FNO/c1-17-14-8-2-11(3-9-14)10-16-13-6-4-12(15)5-7-13/h2-10H,1H3
InChIKey:
ZICFPEHQRZAFBZ-UHFFFAOYSA-N

Cite this record

CBID:142063 http://www.chembase.cn/molecule-142063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-N-[(4-methoxyphenyl)methylidene]aniline
IUPAC Traditional name
4-fluoro-N-[(4-methoxyphenyl)methylidene]aniline
Synonyms
4-Fluoro-N-(4-methoxybenzylidene)aniline
N-(4-Methoxybenzylidene)-4-fluoroaniline
4-氟代-N-(4-甲氧基亚苄基)苯胺
N-(4-甲氧基亚苄基)-4-氟苯胺
CAS Number
3381-48-4
MDL Number
MFCD00028099
PubChem SID
24883375
162236294
PubChem CID
708227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
645109 external link Add to cart Please log in.
Data Source Data ID
PubChem 708227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8317714  LogD (pH = 7.4) 3.8325276 
Log P 3.8325374  Molar Refractivity 68.0672 cm3
Polarizability 24.624022 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
65-69 °C(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
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
41-51/53 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-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
Empirical Formula (Hill Notation)
C14H12FNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645109 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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