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40067-82-1 molecular structure
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(E)-N'-hydroxy-3-methylbenzene-1-carboximidamide

ChemBase ID: 297549
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
Cc1cccc(c1)/C(=N\O)/N
Canonical SMILES:
O/N=C(\c1cccc(c1)C)/N
InChI:
InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
InChIKey:
KJMNPGUHEUTHMR-UHFFFAOYSA-N

Cite this record

CBID:297549 http://www.chembase.cn/molecule-297549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N'-hydroxy-3-methylbenzene-1-carboximidamide
IUPAC Traditional name
(E)-N'-hydroxy-3-methylbenzene-1-carboximidamide
Synonyms
N-Hydroxy-3-methylbenzamidine
N-Hydroxy-3-methylbenzenecarboximidamide
3-Methylbenzamidoxime
3-甲基苄胺肟
CAS Number
40067-82-1
MDL Number
MFCD00655170
PubChem SID
180683080
PubChem CID
5373152

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5373152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.130807  H Acceptors
H Donor LogD (pH = 5.5) 1.244592 
LogD (pH = 7.4) 1.4005282  Log P 1.4039539 
Molar Refractivity 44.1214 cm3 Polarizability 16.471228 Å3
Polar Surface Area 58.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-90°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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