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459-23-4 molecular structure
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N-[(4-fluorophenyl)methylidene]hydroxylamine

ChemBase ID: 100052
Molecular Formular: C7H6FNO
Molecular Mass: 139.1270432
Monoisotopic Mass: 139.04334204
SMILES and InChIs

SMILES:
N(=C\c1ccc(cc1)F)/O
Canonical SMILES:
O/N=C/c1ccc(cc1)F
InChI:
InChI=1S/C7H6FNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H
InChIKey:
FSKSLWXDUJVTHE-UHFFFAOYSA-N

Cite this record

CBID:100052 http://www.chembase.cn/molecule-100052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-fluorophenyl)methylidene]hydroxylamine
IUPAC Traditional name
N-[(4-fluorophenyl)methylidene]hydroxylamine
Synonyms
4-Fluorobenzaldoxime
syn-4-Fluorobenzaldoxime
syn-4-氟苯甲醛肟
CAS Number
459-23-4
MDL Number
MFCD00133101
PubChem SID
162086512
PubChem CID
6436078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6436078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.753815  H Acceptors
H Donor LogD (pH = 5.5) 1.8354347 
LogD (pH = 7.4) 1.6795057  Log P 1.8379298 
Molar Refractivity 36.6801 cm3 Polarizability 13.267934 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-85 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
CU6260000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H4CH=NOH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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