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40397-98-6 molecular structure
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2-isocyanato-1,4-dimethylbenzene

ChemBase ID: 35533
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
C(=Nc1c(ccc(c1)C)C)=O
Canonical SMILES:
Cc1ccc(cc1N=C=O)C
InChI:
InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
InChIKey:
SOXVXJQIQVOCAY-UHFFFAOYSA-N

Cite this record

CBID:35533 http://www.chembase.cn/molecule-35533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isocyanato-1,4-dimethylbenzene
IUPAC Traditional name
2,5-dimethylphenyl isocyanate
Synonyms
2,5-Dimethylphenyl isocyanate
2-Isocyanato-1,4-dimethylbenzene
2,5-二甲基异氰酸苯酯
CAS Number
40397-98-6
EC Number
000-000-0
MDL Number
MFCD00013854
Beilstein Number
1100841
PubChem SID
24871539
160998840
PubChem CID
98605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9096441  LogD (pH = 7.4) 2.9096441 
Log P 2.9096441  Molar Refractivity 45.2124 cm3
Polarizability 16.161379 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)
Boiling Point
210 °C(lit.) expand Show data source
210°C expand Show data source
Flash Point
195.8 °F expand Show data source
90°C(194°F) expand Show data source
91 °C expand Show data source
Density
1.043 expand Show data source
1.043 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5315 expand Show data source
n20/D 1.532(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
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
2206 expand Show data source
UN2206 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
23/25-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H300-H330-H315-H319-H335-H334-H227 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
(CH3)2C6H3NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478660 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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