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32265-82-0 molecular structure
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5-bromo-2-isothiocyanato-1,3-dimethylbenzene

ChemBase ID: 52053
Molecular Formular: C9H8BrNS
Molecular Mass: 242.13552
Monoisotopic Mass: 240.95608226
SMILES and InChIs

SMILES:
c1(c(cc(cc1C)Br)C)N=C=S
Canonical SMILES:
S=C=Nc1c(C)cc(cc1C)Br
InChI:
InChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKey:
CAANWLMQHPUROR-UHFFFAOYSA-N

Cite this record

CBID:52053 http://www.chembase.cn/molecule-52053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-isothiocyanato-1,3-dimethylbenzene
IUPAC Traditional name
5-bromo-2-isothiocyanato-1,3-dimethylbenzene
Synonyms
4-Bromo-2,6-dimethylphenyl isothiocyanate
4-Bromo-2,6-dimethylphenyl isothiocyanate
4-溴-2,6-二甲基苯基异硫氰酸酯
CAS Number
32265-82-0
EC Number
000-000-0
MDL Number
MFCD00041088
Beilstein Number
6919644
PubChem SID
162056816
PubChem CID
522642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 522642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7906637  LogD (pH = 7.4) 4.7906666 
Log P 4.7906666  Molar Refractivity 60.8261 cm3
Polarizability 22.265224 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-80°C expand Show data source
77-82°C expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2923 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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