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69113-32-2 molecular structure
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(Z)-4-fluoro-N'-hydroxybenzene-1-carboximidamide

ChemBase ID: 54152
Molecular Formular: C7H7FN2O
Molecular Mass: 154.1416832
Monoisotopic Mass: 154.05424107
SMILES and InChIs

SMILES:
c1(ccc(cc1)F)/C(=N/O)/N
Canonical SMILES:
O/N=C(/c1ccc(cc1)F)\N
InChI:
InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
InChIKey:
OSUPWUQRPLIJKX-UHFFFAOYSA-N

Cite this record

CBID:54152 http://www.chembase.cn/molecule-54152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(Z)-4-fluoro-N'-hydroxybenzene-1-carboximidamide
4-fluoro-N'-hydroxybenzene-1-carboximidamide
IUPAC Traditional name
(Z)-4-fluoro-N'-hydroxybenzene-1-carboximidamide
4-fluoro-N'-hydroxybenzenecarboximidamide
Synonyms
4-Fluorobenzamidoxime
4-Fluorobenzamidoxime
4-Fluoro-N'-hydroxybenzenecarboximidamide
4-Fluoro-N'-hydroxybenzamidine
4-Fluorobenzamidoxime 93%
4-氟苯甲酰胺肟
CAS Number
69113-32-2
22179-78-8
MDL Number
MFCD00216571
PubChem SID
24866423
162058915
PubChem CID
5373403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5373403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.091176  H Acceptors
H Donor LogD (pH = 5.5) 0.89776444 
LogD (pH = 7.4) 1.0207274  Log P 1.0332345 
Molar Refractivity 39.2966 cm3 Polarizability 14.42722 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
90-95°C expand Show data source
92-95 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
98% expand Show data source
Linear Formula
FC6H4C(=NOH)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 422266 external link
Packaging
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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