Home > Compound List > Compound details
613-91-2 molecular structure
click picture or here to close

N-(1-phenylethylidene)hydroxylamine

ChemBase ID: 81774
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
N(=C(\c1ccccc1)/C)/O
Canonical SMILES:
O/N=C(/c1ccccc1)\C
InChI:
InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3
InChIKey:
JHNRZXQVBKRYKN-UHFFFAOYSA-N

Cite this record

CBID:81774 http://www.chembase.cn/molecule-81774.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1-phenylethylidene)hydroxylamine
(E)-N-(1-phenylethylidene)hydroxylamine
IUPAC Traditional name
ethanone, 1-phenyl-, oxime
Synonyms
1-phenylethan-1-one oxime
Acetophenone oxime
Methyl phenyl ketoxime
苯乙酮肟
CAS Number
613-91-2
EC Number
210-360-2
MDL Number
MFCD00013931
Beilstein Number
1562059
PubChem SID
162068893
24883415
PubChem CID
5464950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5464950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.065979  H Acceptors
H Donor LogD (pH = 5.5) 1.5393531 
LogD (pH = 7.4) 1.5311294  Log P 1.5403731 
Molar Refractivity 40.2825 cm3 Polarizability 15.418592 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
55-60 °C(lit.) expand Show data source
58-60°C expand Show data source
Boiling Point
118-120 °C/20 mmHg(lit.) expand Show data source
118-120°C/20mm expand Show data source
Density
1.11 g/mL at 25 °C(lit.) expand Show data source
Storage Warning
Air & Moisture Sensitive expand Show data source
RTECS
AM9654000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
25-41 expand Show data source
Safety Statements
26-39 expand Show data source
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647659 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The dianion (n-BuLi) reacts to form heterocycles with electrophiles, e.g. methyl benzoate (or benzonitrile), CO2 or benzophenone: J. Org. Chem.,35, 1806 (1970); J. Chem. Soc. (C), 974 (1971); J. Heterocycl. Chem., 13, 449 (1976), respectively:
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle