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3789-60-4 molecular structure
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(1S)-1-phenylbutan-1-amine

ChemBase ID: 143049
Molecular Formular: C10H15N
Molecular Mass: 149.2328
Monoisotopic Mass: 149.12044949
SMILES and InChIs

SMILES:
CCC[C@@H](c1ccccc1)N
Canonical SMILES:
CCC[C@@H](c1ccccc1)N
InChI:
InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3/t10-/m0/s1
InChIKey:
XHOXKVFLASIOJD-JTQLQIEISA-N

Cite this record

CBID:143049 http://www.chembase.cn/molecule-143049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-phenylbutan-1-amine
IUPAC Traditional name
(1S)-1-phenylbutan-1-amine
Synonyms
(S)-1-Amino-1-phenylbutane
(S)-alpha-n-Propylbenzylamine
(S)-1-Phenylbutylamine, ChiPros®
(S)-1-Phenylbutylamine
(S)-1-苯基丁氨, ChiPros®
CAS Number
3789-60-4
MDL Number
MFCD08064291
Beilstein Number
3196515
PubChem SID
162237272
PubChem CID
2449444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2449444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5257722  LogD (pH = 7.4) 0.19946115 
Log P 2.4826803  Molar Refractivity 48.0752 cm3
Polarizability 19.290504 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
220°C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-34-51/53 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H411 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P273-P280-P305 + P351 + P338-P310 expand Show data source
Purity
98%, ee 98+% expand Show data source
99% expand Show data source
Grade
produced by BASF expand Show data source
Optical Purity
ee: ≤98.5% expand Show data source
Empirical Formula (Hill Notation)
C10H15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 727032 external link
Packaging
1, 5 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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