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2958-62-5 molecular structure
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2-isocyanato-1,3,5-trimethylbenzene

ChemBase ID: 146853
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)N=C=O)C
Canonical SMILES:
O=C=Nc1c(C)cc(cc1C)C
InChI:
InChI=1S/C10H11NO/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
InChIKey:
HJHZRZFONUPQAA-UHFFFAOYSA-N

Cite this record

CBID:146853 http://www.chembase.cn/molecule-146853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isocyanato-1,3,5-trimethylbenzene
IUPAC Traditional name
2-isocyanato-1,3,5-trimethylbenzene
Synonyms
2,4,6-Trimethylphenyl isocyanate
Mesityl isocyanate
2,4,6-三甲基苯基异氰酸酯
CAS Number
2958-62-5
MDL Number
MFCD00019909
Beilstein Number
2085601
PubChem SID
162241045
24871575
PubChem CID
595239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 595239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4230657  LogD (pH = 7.4) 3.4230657 
Log P 3.4230657  Molar Refractivity 50.2536 cm3
Polarizability 17.927254 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-46°C expand Show data source
44-48 °C(lit.) expand Show data source
Boiling Point
218-220°C expand Show data source
Flash Point
104 °C expand Show data source
104°C(219°F) expand Show data source
219.2 °F expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) 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
II expand Show data source
Risk Statements
22-36 expand Show data source
23/25-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330-H315-H319-H335-H334 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P280-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
(CH3)3C6H2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478784 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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