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6852-54-6 molecular structure
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ethyl(phenylmethylidene)amine

ChemBase ID: 142856
Molecular Formular: C9H11N
Molecular Mass: 133.19034
Monoisotopic Mass: 133.08914936
SMILES and InChIs

SMILES:
CC/N=C/c1ccccc1
Canonical SMILES:
CC/N=C/c1ccccc1
InChI:
InChI=1S/C9H11N/c1-2-10-8-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey:
IIVYBNBDIDWPQV-UHFFFAOYSA-N

Cite this record

CBID:142856 http://www.chembase.cn/molecule-142856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl(phenylmethylidene)amine
IUPAC Traditional name
ethyl(phenylmethylidene)amine
Synonyms
N-(Phenylmethylidene)ethanamine
N-Ethylbenzylidenamine
N-Benzylideneethylamine
N-(苯亚甲基)乙胺
N-乙基苯亚甲胺
N-亚苄基乙胺
CAS Number
6852-54-6
EC Number
229-948-5
MDL Number
MFCD00123315
Beilstein Number
1853511
PubChem SID
162237082
PubChem CID
111239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
711810 external link Add to cart Please log in.
Data Source Data ID
PubChem 111239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.0031023475  LogD (pH = 7.4) 1.7293565 
Log P 2.2788937  Molar Refractivity 44.3444 cm3
Polarizability 16.61471 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C9H11N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711810 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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