Home > Compound List > Compound details
3431-62-7 molecular structure
click picture or here to close

N-[(3-nitrophenyl)methylidene]hydroxylamine

ChemBase ID: 149740
Molecular Formular: C7H6N2O3
Molecular Mass: 166.13414
Monoisotopic Mass: 166.03784206
SMILES and InChIs

SMILES:
c1cc(cc(c1)[N+](=O)[O-])/C=N/O
Canonical SMILES:
O/N=C/c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O3/c10-8-5-6-2-1-3-7(4-6)9(11)12/h1-5,10H
InChIKey:
GQMMRLBWXCGBEV-UHFFFAOYSA-N

Cite this record

CBID:149740 http://www.chembase.cn/molecule-149740.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-nitrophenyl)methylidene]hydroxylamine
(E)-N-[(3-nitrophenyl)methylidene]hydroxylamine
IUPAC Traditional name
N-[(3-nitrophenyl)methylidene]hydroxylamine
(E)-N-[(3-nitrophenyl)methylidene]hydroxylamine
Synonyms
3-Nitrobenzaldoxime
3-Nitrobenzaldehyde oxime
3-硝基苯甲醛肟
CAS Number
3431-62-7
MDL Number
MFCD00007275
Beilstein Number
2047081
PubChem SID
162243902
24855280
PubChem CID
5354053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5354053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.777188  H Acceptors
H Donor LogD (pH = 5.5) 1.6129162 
LogD (pH = 7.4) 0.92715377  Log P 1.6352122 
Molar Refractivity 42.7842 cm3 Polarizability 15.505461 Å3
Polar Surface Area 75.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-125°C expand Show data source
123-125 °C(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 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
III expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
O2NC6H4CH=NOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 255033 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle