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3506-36-3 molecular structure
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3-(dimethylamino)-1-phenylpropan-1-one hydrochloride

ChemBase ID: 107051
Molecular Formular: C11H16ClNO
Molecular Mass: 213.70384
Monoisotopic Mass: 213.09204182
SMILES and InChIs

SMILES:
Cl.CN(C)CCC(=O)c1ccccc1
Canonical SMILES:
CN(CCC(=O)c1ccccc1)C.Cl
InChI:
InChI=1S/C11H15NO.ClH/c1-12(2)9-8-11(13)10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3;1H
InChIKey:
DKNDBIIKSJWQFL-UHFFFAOYSA-N

Cite this record

CBID:107051 http://www.chembase.cn/molecule-107051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(dimethylamino)-1-phenylpropan-1-one hydrochloride
IUPAC Traditional name
3-(dimethylamino)-1-phenylpropan-1-one hydrochloride
Synonyms
β-DAP
β-(Dimethylamino)propiophenone hydrochloride
3-(Dimethylamino)propiophenone hydrochloride
β-DIMETHYLAMINOPROPIOPHENONE HYDROCHLORIDE
beta-DAP
3-Dimethylaminopropiophenone hydrochloride
3-(dimethylamino)-1-phenylpropan-1-one hydrochloride
β-(二甲氨基)苯丙酮 盐酸盐
3-(二甲氨基)苯丙酮 盐酸盐
3-二甲基氨基苯丙酮 盐酸
CAS Number
3506-36-3
879-72-1
EC Number
212-909-1
MDL Number
MFCD00012481
Beilstein Number
3568398
PubChem SID
24893442
162092995
PubChem CID
92844

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.71589  H Acceptors
H Donor LogD (pH = 5.5) -1.0556003 
LogD (pH = 7.4) 0.7163201  Log P 1.6594045 
Molar Refractivity 54.5892 cm3 Polarizability 21.132084 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-155 °C(lit.) expand Show data source
152-156°C expand Show data source
153 - 154°C expand Show data source
Hydrophobicity(logP)
1.805 expand Show data source
RTECS
UH0600000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
25 expand Show data source
25-36/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
36-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H315-H319 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
99% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5COCH2CH2N(CH3)2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202358 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D144800 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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  • • Mannich base equivalent to phenyl vinyl ketone in many reactions.
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PATENTS

PATENTS

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INTERNET

INTERNET

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