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Molecule
ID:52280
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c1-6-5-9(11-3)7(2)4-8(6)10/h4-5H,1-3H3
InChIKey
YSSZMKUHFOKNPD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C)Br
Isomeric Smiles
COc1c(cc(c(c1)C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.61117
LogD (pH = 7.4)
3.61117
Log P
3.61117
Molar Refractivity
50.2264
Polarizability
19.14142
Polar Surface Area
9.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC Traditional name
•
IUPAC name
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Synonyms
Registration numbers
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PubChem SID
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PubChem CID
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MDL Number
•
CAS Number
Properties
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Physical Property
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Safety Information
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
056912
Sigma Aldrich
519626
Enamine
EN300-129700
Academic Data
PubChem
2752598
Names and Identifiers
IUPAC Traditional name
1-bromo-4-methoxy-2,5-dimethylbenzene
IUPAC name
1-bromo-4-methoxy-2,5-dimethylbenzene
Synonyms
4-Bromo-2,5-dimethylanisole
1-bromo-4-methoxy-2,5-dimethylbenzene
1-Bromo-4-methoxy-2,5-dimethylbenzene
1-溴-4-甲氧基-2,5-二甲基苯
Registration numbers
PubChem SID
162057043
24873923
PubChem CID
2752598
MDL Number
MFCD01652198
CAS Number
58106-25-5
Properties
Physical Property
Melting Point
34-36°C
Source
34-38 °C(lit.)
Source
Boiling Point
117°C/5mm
Source
Flash Point
>230 °F
Source
>110 °C
Source
Hydrophobicity(logP)
4.062
Source
Safety Information
TSCA Listed
false
Source
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
German water hazard class
3
Source
European Hazard Symbols
Irritant (Xi)
Source
Risk Statements
36/37/38
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Safety Statements
26
-
36/37
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Signal Word
Warning
Source
Product Information
Purity
98%
Source
95%
Source
Linear Formula
BrC6H2(OCH3)(CH3)2
Source
Molecule Details
Sigma Aldrich
519626
Packaging
25, 100 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Irritant (Xi)