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14425-64-0 molecular structure
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1-(2-bromoethyl)-4-methoxybenzene

ChemBase ID: 142672
Molecular Formular: C9H11BrO
Molecular Mass: 215.08704
Monoisotopic Mass: 213.99932697
SMILES and InChIs

SMILES:
COc1ccc(cc1)CCBr
Canonical SMILES:
BrCCc1ccc(cc1)OC
InChI:
InChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
InChIKey:
OXHPTABOQVHKLN-UHFFFAOYSA-N

Cite this record

CBID:142672 http://www.chembase.cn/molecule-142672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromoethyl)-4-methoxybenzene
IUPAC Traditional name
1-(2-bromoethyl)-4-methoxybenzene
Synonyms
4-Methoxyphenethyl bromide
4-甲氧基苯乙基溴
CAS Number
14425-64-0
EC Number
238-393-8
MDL Number
MFCD07369786
PubChem SID
162236898
24884086
PubChem CID
84427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
655155 external link Add to cart Please log in.
Data Source Data ID
PubChem 84427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8769732  LogD (pH = 7.4) 2.8769732 
Log P 2.8769732  Molar Refractivity 50.1266 cm3
Polarizability 19.11688 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
94-96 °C/2 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.3763 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.560(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-52/53 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3OC6H4CH2CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655155 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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