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622-58-2 molecular structure
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1-isocyanato-4-methylbenzene

ChemBase ID: 111393
Molecular Formular: C8H7NO
Molecular Mass: 133.14728
Monoisotopic Mass: 133.05276385
SMILES and InChIs

SMILES:
Cc1ccc(cc1)N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1)C
InChI:
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey:
MGYGFNQQGAQEON-UHFFFAOYSA-N

Cite this record

CBID:111393 http://www.chembase.cn/molecule-111393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-methylbenzene
IUPAC Traditional name
TMI
p-tolyl isocyanate
Synonyms
p-TOLYL ISOCYANATE
4-Methylphenyl isocyanate
p-Tolyl isocyanate
4-甲基苯基异氰酸酯
对甲苯异氰酸酯
CAS Number
622-58-2
EC Number
210-743-4
MDL Number
MFCD00002029
Beilstein Number
471494
PubChem SID
162096728
24889306
24848599
PubChem CID
69325

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3962228  LogD (pH = 7.4) 2.3962228 
Log P 2.3962228  Molar Refractivity 40.1712 cm3
Polarizability 14.395806 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
70-72 °C/10 mmHg(lit.) expand Show data source
70-72°C/10mm expand Show data source
Flash Point
150.8 °F expand Show data source
66 °C expand Show data source
66°C(150°F) expand Show data source
Density
1.056 g/ml expand Show data source
1.056 g/mL at 25 °C(lit.) expand Show data source
1.059 expand Show data source
Refractive Index
1.5320 expand Show data source
n20/D 1.531 expand Show data source
n20/D 1.531(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
DA3681666 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2206 expand Show data source
MSDS Link
Download expand Show data source
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
II expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
22-23-36/37/38-42 expand Show data source
R:36 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
23-26-45 expand Show data source
S:26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
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
H301-H330-H315-H319-H335-H334-H227 expand Show data source
H302 + H312 + H332-H315-H319-H334-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-P342 + P311 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218999 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 143634 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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