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3261-62-9 molecular structure
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2-(4-methylphenyl)ethan-1-amine

ChemBase ID: 8310
Molecular Formular: C9H13N
Molecular Mass: 135.20622
Monoisotopic Mass: 135.10479942
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCN)C
Canonical SMILES:
NCCc1ccc(cc1)C
InChI:
InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
InChIKey:
VKJXAQYPOTYDLO-UHFFFAOYSA-N

Cite this record

CBID:8310 http://www.chembase.cn/molecule-8310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenyl)ethan-1-amine
IUPAC Traditional name
benzeneethanamine, 4-methyl-
Synonyms
4-Methylphenethylamine
2-(p-Tolyl)ethylamine
4-Methylphenethylamine
2-(p-Tolyl)ethanamine
4-甲基苯乙胺
2-(对甲苯基)乙胺
CAS Number
3261-62-9
EC Number
221-865-2
MDL Number
MFCD00008195
PubChem SID
160971617
24847541
PubChem CID
76751

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.109839  LogD (pH = 7.4) -0.42050213 
Log P 1.9010968  Molar Refractivity 44.3276 cm3
Polarizability 17.282064 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
214 °C(lit.) expand Show data source
214°C expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
0.93 expand Show data source
0.93 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.527(lit.) expand Show data source
Storage Warning
IRRITANT 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
26-36/37/39 expand Show data source
TSCA Listed
false 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
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
CH3C6H4CH2CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 132020 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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