Home > Compound List > Compound details
3468-11-9 molecular structure
click picture or here to close

2,3-dihydro-1H-isoindole-1,3-diimine

ChemBase ID: 149911
Molecular Formular: C8H7N3
Molecular Mass: 145.16128
Monoisotopic Mass: 145.06399724
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=N)NC2=N
Canonical SMILES:
N=C1NC(=N)c2c1cccc2
InChI:
InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
InChIKey:
RZVCEPSDYHAHLX-UHFFFAOYSA-N

Cite this record

CBID:149911 http://www.chembase.cn/molecule-149911.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-isoindole-1,3-diimine
IUPAC Traditional name
2H-isoindole-1,3-diimine
Synonyms
1,3-Isoindolinediimine
Phthalimide diimide
1,3-Diiminoisoindoline
Isoindoline-1,3-diimine
CAS Number
3468-11-9
3468/11/9
EC Number
222-426-8
MDL Number
MFCD00010062
Beilstein Number
118477
PubChem SID
24863701
162244073
24856893
PubChem CID
18980

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1639106  LogD (pH = 7.4) 0.37482777 
Log P 0.8298461  Molar Refractivity 64.2588 cm3
Polarizability 15.844262 Å3 Polar Surface Area 59.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~197 °C (dec.)(lit.) expand Show data source
RTECS
NR3500000 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
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C8H7N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 279528 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 37993 external link
Other Notes
Building block used for the synthesis of phthalocyanines1

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