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51163-27-0 molecular structure
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4-isocyanato-1,2-dimethylbenzene

ChemBase ID: 138081
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
Cc1ccc(cc1C)N=C=O
Canonical SMILES:
O=C=Nc1ccc(c(c1)C)C
InChI:
InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
InChIKey:
AYCDBMRVKSXYKW-UHFFFAOYSA-N

Cite this record

CBID:138081 http://www.chembase.cn/molecule-138081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-isocyanato-1,2-dimethylbenzene
IUPAC Traditional name
3,4-dimethylphenyl isocyanate
Synonyms
3,4-Dimethylphenyl isocyanate
3,4-二甲基异氰酸苯酯
CAS Number
51163-27-0
EC Number
000-000-0
MDL Number
MFCD00013867
Beilstein Number
775149
PubChem SID
24871511
162232339
PubChem CID
4389663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4389663 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 16.16017 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
85 °C/2 mmHg(lit.) expand Show data source
85°C/2mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
92°C(197°F) expand Show data source
Density
1.051 expand Show data source
1.051 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5380 expand Show data source
n20/D 1.536(lit.) 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
2206 expand Show data source
UN2206 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
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 expand Show data source
23-26-36/37-45 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
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 - 478458 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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