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46049-91-6 molecular structure
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2-[(dimethylamino)methyl]-4-fluorophenol

ChemBase ID: 99833
Molecular Formular: C9H12FNO
Molecular Mass: 169.1960832
Monoisotopic Mass: 169.09029223
SMILES and InChIs

SMILES:
Fc1cc(c(cc1)O)CN(C)C
Canonical SMILES:
CN(Cc1cc(F)ccc1O)C
InChI:
InChI=1S/C9H12FNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3
InChIKey:
NEGVGBPSCVOSAI-UHFFFAOYSA-N

Cite this record

CBID:99833 http://www.chembase.cn/molecule-99833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(dimethylamino)methyl]-4-fluorophenol
IUPAC Traditional name
2-[(dimethylamino)methyl]-4-fluorophenol
Synonyms
N,N-Dimethyl-5-fluoro-2-hydroxybenzylamine
2-[(Dimethylamino)methyl]-4-fluorophenol 99%
5-Fluoro-2-hydroxy-N,N-dimethylbenzylamine
5-氟-2-羟基-N,N-二甲基苄胺
CAS Number
46049-91-6
MDL Number
MFCD03412238
PubChem SID
162086080
PubChem CID
10607220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10607220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.951149  H Acceptors
H Donor LogD (pH = 5.5) -1.2324641 
LogD (pH = 7.4) 0.4049731  Log P 0.83389515 
Molar Refractivity 46.798 cm3 Polarizability 17.638874 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
225°C expand Show data source
Density
1.14 expand Show data source
Refractive Index
1.5010 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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