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755017-61-9 molecular structure
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2-(2-bromophenyl)-1,3-dimethoxybenzene

ChemBase ID: 142542
Molecular Formular: C14H13BrO2
Molecular Mass: 293.15582
Monoisotopic Mass: 292.00989166
SMILES and InChIs

SMILES:
COc1cccc(c1c1ccccc1Br)OC
Canonical SMILES:
COc1cccc(c1c1ccccc1Br)OC
InChI:
InChI=1S/C14H13BrO2/c1-16-12-8-5-9-13(17-2)14(12)10-6-3-4-7-11(10)15/h3-9H,1-2H3
InChIKey:
PUOROVCYOTZRRV-UHFFFAOYSA-N

Cite this record

CBID:142542 http://www.chembase.cn/molecule-142542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)-1,3-dimethoxybenzene
IUPAC Traditional name
2-(2-bromophenyl)-1,3-dimethoxybenzene
Synonyms
2′-Bromo-2,6-dimethoxybiphenyl
2′-溴-2,6-二甲氧基联苯
CAS Number
755017-61-9
MDL Number
MFCD07369791
PubChem SID
162236770
24884109
PubChem CID
16217965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
655481 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.073881  LogD (pH = 7.4) 4.073881 
Log P 4.073881  Molar Refractivity 71.7434 cm3
Polarizability 28.980146 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-146 °C(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
41-50/53 expand Show data source
Safety Statements
26-36/39-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H410 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H13BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655481 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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