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614-90-4 molecular structure
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1,4-diisocyanato-2-methylbenzene

ChemBase ID: 137914
Molecular Formular: C9H6N2O2
Molecular Mass: 174.15614
Monoisotopic Mass: 174.04292744
SMILES and InChIs

SMILES:
Cc1cc(ccc1N=C=O)N=C=O
Canonical SMILES:
O=C=Nc1ccc(c(c1)C)N=C=O
InChI:
InChI=1S/C9H6N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-4H,1H3
InChIKey:
DKBHJZFJCDOGOY-UHFFFAOYSA-N

Cite this record

CBID:137914 http://www.chembase.cn/molecule-137914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diisocyanato-2-methylbenzene
IUPAC Traditional name
1,4-diisocyanato-2-methylbenzene
Synonyms
Tolylene 2,5-diisocyanate
2,5-二异氰酸甲苯酯
CAS Number
614-90-4
MDL Number
MFCD00037049
PubChem SID
24871517
162232174
PubChem CID
4302460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
478490 external link Add to cart Please log in.
Data Source Data ID
PubChem 4302460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3057785  LogD (pH = 7.4) 2.3057785 
Log P 2.3057785  Molar Refractivity 49.2432 cm3
Polarizability 16.751642 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-39 °C(lit.) expand Show data source
Boiling Point
138-139 °C/15 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) 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
2 expand Show data source
Risk Statements
45-46-26-42/43 expand Show data source
Safety Statements
53-22-26-28-38-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H330-H350 expand Show data source
GHS Precautionary statements
P201-P260-P280-P284-P310 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 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3C6H3(NCO)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478490 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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