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700381-18-6 molecular structure
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2-(bromomethyl)-4-fluoro-1-methoxybenzene

ChemBase ID: 95055
Molecular Formular: C8H8BrFO
Molecular Mass: 219.0509232
Monoisotopic Mass: 217.9742551
SMILES and InChIs

SMILES:
BrCc1c(ccc(c1)F)OC
Canonical SMILES:
BrCc1cc(F)ccc1OC
InChI:
InChI=1S/C8H8BrFO/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,5H2,1H3
InChIKey:
LXUGHXUXEMUEKR-UHFFFAOYSA-N

Cite this record

CBID:95055 http://www.chembase.cn/molecule-95055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-4-fluoro-1-methoxybenzene
IUPAC Traditional name
2-(bromomethyl)-4-fluoro-1-methoxybenzene
Synonyms
2-(Bromomethyl)-4-fluoroanisole
2-(Bromomethyl)-4-fluoro-1-methoxybenzene
alpha-Bromo-5-fluoro-2-methoxytoluene
5-Fluoro-2-methoxybenzyl bromide 97%
5-Fluoro-2-methoxybenzyl bromide
2-Methyloxy-5-fluorobenzyl bromide
5-氟-2-甲氧基溴苄
CAS Number
700381-18-6
MDL Number
MFCD00671769
PubChem SID
162081706
PubChem CID
20111745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20111745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7310138  LogD (pH = 7.4) 2.7310138 
Log P 2.7310138  Molar Refractivity 45.588 cm3
Polarizability 17.209724 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
58-62°C expand Show data source
58-62°C expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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