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50638-48-7 molecular structure
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1-bromo-4-methoxy-2,3-dimethylbenzene

ChemBase ID: 52279
Molecular Formular: C9H11BrO
Molecular Mass: 215.08704
Monoisotopic Mass: 213.99932697
SMILES and InChIs

SMILES:
COc1c(c(c(cc1)Br)C)C
Canonical SMILES:
COc1ccc(c(c1C)C)Br
InChI:
InChI=1S/C9H11BrO/c1-6-7(2)9(11-3)5-4-8(6)10/h4-5H,1-3H3
InChIKey:
WOWNZZYJCUUIFC-UHFFFAOYSA-N

Cite this record

CBID:52279 http://www.chembase.cn/molecule-52279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-methoxy-2,3-dimethylbenzene
IUPAC Traditional name
1-bromo-4-methoxy-2,3-dimethylbenzene
Synonyms
4-Bromo-2,3-dimethylanisole
4-Bromo-2,3-dimethylanisole
4-溴-2,3-二甲基苯甲醚
CAS Number
50638-48-7
MDL Number
MFCD01652199
PubChem SID
162057042
24874725
PubChem CID
2752599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2752599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.61117  LogD (pH = 7.4) 3.61117 
Log P 3.61117  Molar Refractivity 50.2264 cm3
Polarizability 19.14164 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)
Boiling Point
112°C/5mm expand Show data source
197 °C(lit.) expand Show data source
Density
1.36 g/mL at 25 °C(lit.) expand Show data source
1.38 expand Show data source
Refractive Index
n20/D 1.566(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, 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
98% expand Show data source
Linear Formula
Br(CH3)2C6H2OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549800 external link
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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