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77159-76-3 molecular structure
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5-bromo-2-isocyanato-1,3-dimethylbenzene

ChemBase ID: 147875
Molecular Formular: C9H8BrNO
Molecular Mass: 226.06992
Monoisotopic Mass: 224.97892588
SMILES and InChIs

SMILES:
Cc1cc(cc(c1N=C=O)C)Br
Canonical SMILES:
O=C=Nc1c(C)cc(cc1C)Br
InChI:
InChI=1S/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKey:
XGBDVSJAHTYSBK-UHFFFAOYSA-N

Cite this record

CBID:147875 http://www.chembase.cn/molecule-147875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-isocyanato-1,3-dimethylbenzene
IUPAC Traditional name
5-bromo-2-isocyanato-1,3-dimethylbenzene
Synonyms
4-Bromo-2,6-dimethylphenyl isocyanate
4-溴-2,6-二甲苯基异氰酸酯
4-溴-2,6-二甲基苯基异氰酸酯
CAS Number
77159-76-3
EC Number
000-000-0
MDL Number
MFCD00037040
Beilstein Number
5506753
PubChem SID
162242057
24871531
PubChem CID
4430747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4430747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.678397  LogD (pH = 7.4) 3.678397 
Log P 3.678397  Molar Refractivity 52.8352 cm3
Polarizability 19.011507 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
60-62°C expand Show data source
62-64 °C(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
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
20/21/22-36/37/38 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
26-36 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 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P260-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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
BrC6H2(CH3)2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478628 external link
Packaging
2 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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