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212485-91-1 molecular structure
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4-(4,5-dihydro-1H-imidazol-2-yl)phenol

ChemBase ID: 89006
Molecular Formular: C9H10N2O
Molecular Mass: 162.1885
Monoisotopic Mass: 162.07931295
SMILES and InChIs

SMILES:
N1=C(c2ccc(cc2)O)NCC1
Canonical SMILES:
Oc1ccc(cc1)C1=NCCN1
InChI:
InChI=1S/C9H10N2O/c12-8-3-1-7(2-4-8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey:
NPDVQVNFWYFKNU-UHFFFAOYSA-N

Cite this record

CBID:89006 http://www.chembase.cn/molecule-89006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4,5-dihydro-1H-imidazol-2-yl)phenol
IUPAC Traditional name
4-(4,5-dihydro-1H-imidazol-2-yl)phenol
Synonyms
4-(4,5-Dihydro-1H-imidazol-2-yl)phenol
2-(4-Hydroxyphenyl)-2-imidazoline
4-(4,5-Dihydro-1H-imidazol-2-yl)phenol
4-(4,5-二氢-1H-咪唑-2-基)酚
CAS Number
212485-91-1
MDL Number
MFCD07776866
PubChem SID
24884775
162075892
PubChem CID
10855787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10855787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8491793  H Acceptors
H Donor LogD (pH = 5.5) -1.3105506 
LogD (pH = 7.4) 0.013096813  Log P 0.54976183 
Molar Refractivity 46.9988 cm3 Polarizability 17.575323 Å3
Polar Surface Area 44.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
280 °C (dec.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 666092 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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