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

ChemBase ID: 32157
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
C(=N\O)(/c1cc(ccc1)C)\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:32157 http://www.chembase.cn/molecule-32157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-N'-hydroxy-3-methylbenzene-1-carboximidamide
N'-hydroxy-3-methylbenzene-1-carboximidamide
IUPAC Traditional name
(Z)-N'-hydroxy-3-methylbenzene-1-carboximidamide
N'-hydroxy-3-methylbenzenecarboximidamide
Synonyms
3-Methylbenzamide oxime
3-Methylbenzamide oxime
N'-hydroxy-3-methylbenzenecarboximidamide
N'-Hydroxy-3-methylbenzenecarboximidamide
N'-Hydroxy-3-methylbenzamidine
3-Methylbenzamidoxime
3-甲基苯甲酰胺肟
CAS Number
40067-82-1
MDL Number
MFCD00833266
MFCD00655170
PubChem SID
24879044
160995464
PubChem CID
9580378

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
82-87 °C(lit.) expand Show data source
87-90°C expand Show data source
Partition Coefficient
1.8 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false 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
95+% expand Show data source
97% expand Show data source
Linear Formula
CH3C6H4C(NH2)=NOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 548596 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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