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41424-36-6 molecular structure
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1,3,5-tribromo-2-methoxy-4-methylbenzene

ChemBase ID: 151629
Molecular Formular: C8H7Br3O
Molecular Mass: 358.85258
Monoisotopic Mass: 355.80470084
SMILES and InChIs

SMILES:
Cc1c(cc(c(c1Br)OC)Br)Br
Canonical SMILES:
COc1c(Br)cc(c(c1Br)C)Br
InChI:
InChI=1S/C8H7Br3O/c1-4-5(9)3-6(10)8(12-2)7(4)11/h3H,1-2H3
InChIKey:
NMPPAMFEYWGNCI-UHFFFAOYSA-N

Cite this record

CBID:151629 http://www.chembase.cn/molecule-151629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-tribromo-2-methoxy-4-methylbenzene
IUPAC Traditional name
1,3,5-tribromo-2-methoxy-4-methylbenzene
Synonyms
1-Methoxy-3-methyl-2,4,6-tribromobenzene, Tribomocresol Methyl Ester
1,3,5-Tribromo-2-methoxy-4-methylbenzene
1,3,5-Tribromo-2-methoxy-4-methylbenzene
1,3,5-三溴-2-甲氧基-4-甲苯
CAS Number
41424-36-6
MDL Number
MFCD03427272
PubChem SID
162245780
24880243
PubChem CID
5067511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5067511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.635254  LogD (pH = 7.4) 4.635254 
Log P 4.635254  Molar Refractivity 60.4308 cm3
Polarizability 23.626675 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-76 °C(lit.) expand Show data source
Boiling Point
308-311 °C/748 mmHg(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6HBr3OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 565555 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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