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935-16-0 molecular structure
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1,4-diisocyanobenzene

ChemBase ID: 151404
Molecular Formular: C8H4N2
Molecular Mass: 128.13076
Monoisotopic Mass: 128.03744814
SMILES and InChIs

SMILES:
[C-]#[N+]c1ccc(cc1)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]c1ccc(cc1)[N+]#[C-]
InChI:
InChI=1S/C8H4N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H
InChIKey:
IXACFSRTSHAQIX-UHFFFAOYSA-N

Cite this record

CBID:151404 http://www.chembase.cn/molecule-151404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diisocyanobenzene
IUPAC Traditional name
1,4-diisocyanobenzene
Synonyms
1,4-Diisocyanobenzene
1,4-Phenylene diisocyanide
对苯二甲氰
1,4-二异腈苯
CAS Number
935-16-0
MDL Number
MFCD00012383
PubChem SID
24858515
162245558
PubChem CID
2771554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
311367 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.726319  H Acceptors
H Donor LogD (pH = 5.5) -2.574147 
LogD (pH = 7.4) -2.574147  Log P -2.574147 
Molar Refractivity 53.8208 cm3 Polarizability 14.6777 Å3
Polar Surface Area 8.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 °C (dec.)(lit.) 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
20/21/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-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, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H4(NC)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 311367 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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