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622-29-7 molecular structure
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methyl(phenylmethylidene)amine

ChemBase ID: 109491
Molecular Formular: C8H9N
Molecular Mass: 119.16376
Monoisotopic Mass: 119.07349929
SMILES and InChIs

SMILES:
C/N=C/c1ccccc1
Canonical SMILES:
C/N=C/c1ccccc1
InChI:
InChI=1S/C8H9N/c1-9-7-8-5-3-2-4-6-8/h2-7H,1H3
InChIKey:
HXTGGPKOEKKUQO-UHFFFAOYSA-N

Cite this record

CBID:109491 http://www.chembase.cn/molecule-109491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl(phenylmethylidene)amine
(E)-methyl(phenylmethylidene)amine
IUPAC Traditional name
methyl(phenylmethylidene)amine
(E)-methyl(phenylmethylidene)amine
Synonyms
n-BENZALMETHYLAMINE
N-Methyl-α-tolueneimine
N-Benzylidenemethylamine
N-Benzylidenemethanamine
N-苄烯甲胺
N-苯亚甲基甲胺
N-苄基亚甲基甲胺
CAS Number
622-29-7
EC Number
210-728-2
MDL Number
MFCD00008294
Beilstein Number
878278
PubChem SID
162095300
24891649
PubChem CID
73954

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4121306  LogD (pH = 7.4) -0.25685218 
Log P 1.9220858  Molar Refractivity 39.5958 cm3
Polarizability 14.767709 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
66-69°C/10mm expand Show data source
75-80 °C/18 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
77°C(170°F) expand Show data source
Density
0.967 expand Show data source
0.967 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5520 expand Show data source
n20/D 1.552(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
95+% expand Show data source
97% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH=NCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211271 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B24154 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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