Home > Compound List > Compound details
871909-85-2 molecular structure
click picture or here to close

(E)-[(2-chloro-5-nitrophenyl)methylidene](methyl)amine

ChemBase ID: 51737
Molecular Formular: C8H7ClN2O2
Molecular Mass: 198.60638
Monoisotopic Mass: 198.01960515
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1)Cl)/C=N/C)[O-]
Canonical SMILES:
C/N=C/c1cc(ccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C8H7ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-5H,1H3/b10-5+
InChIKey:
RIMIXPUTYBDXJY-BJMVGYQFSA-N

Cite this record

CBID:51737 http://www.chembase.cn/molecule-51737.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-[(2-chloro-5-nitrophenyl)methylidene](methyl)amine
IUPAC Traditional name
(E)-[(2-chloro-5-nitrophenyl)methylidene](methyl)amine
Synonyms
N-[(E)-(2-chloro-5-nitrophenyl)methylidene]methanamine
N-[(E)-(2-Chloro-5-nitrophenyl)methylidene]-methanamine
CAS Number
871909-85-2
MDL Number
MFCD07681942
PubChem SID
162056500
PubChem CID
8105850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8105850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 58.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.2794602 
LogD (pH = 7.4) 2.4631882  Log P 2.4661145 
Molar Refractivity 51.7253 cm3 Polarizability 18.540419 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75 - 78 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

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