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480439-19-8 molecular structure
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2-bromo-4-isocyanato-1,3,5-trimethylbenzene

ChemBase ID: 151753
Molecular Formular: C10H10BrNO
Molecular Mass: 240.0965
Monoisotopic Mass: 238.99457595
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1N=C=O)C)Br)C
Canonical SMILES:
O=C=Nc1c(C)cc(c(c1C)Br)C
InChI:
InChI=1S/C10H10BrNO/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3
InChIKey:
PXIWEPBSGPAODI-UHFFFAOYSA-N

Cite this record

CBID:151753 http://www.chembase.cn/molecule-151753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-isocyanato-1,3,5-trimethylbenzene
IUPAC Traditional name
2-bromo-4-isocyanato-1,3,5-trimethylbenzene
Synonyms
3-Bromo-2,4,6-trimethylphenyl isocyanate
3-溴-2,4,6-三甲基苯基异氰酸酯
CAS Number
480439-19-8
MDL Number
MFCD03790004
PubChem SID
24880457
162245903
PubChem CID
4459710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
568945 external link Add to cart Please log in.
Data Source Data ID
PubChem 4459710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.191818  LogD (pH = 7.4) 4.191818 
Log P 4.191818  Molar Refractivity 57.8764 cm3
Polarizability 20.755302 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
37-42 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-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
Purity
96% expand Show data source
Linear Formula
(CH3)3C6HBrNCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568945 external link
Caution
Refrigerate
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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