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261763-27-3 molecular structure
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1-(bromomethyl)-2,4-dichloro-5-fluorobenzene

ChemBase ID: 8999
Molecular Formular: C7H4BrCl2F
Molecular Mass: 257.9150632
Monoisotopic Mass: 255.88574571
SMILES and InChIs

SMILES:
C(Br)c1c(Cl)cc(c(c1)F)Cl
Canonical SMILES:
BrCc1cc(F)c(cc1Cl)Cl
InChI:
InChI=1S/C7H4BrCl2F/c8-3-4-1-7(11)6(10)2-5(4)9/h1-2H,3H2
InChIKey:
SXAZGVVUQUTRIS-UHFFFAOYSA-N

Cite this record

CBID:8999 http://www.chembase.cn/molecule-8999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2,4-dichloro-5-fluorobenzene
IUPAC Traditional name
1-(bromomethyl)-2,4-dichloro-5-fluorobenzene
Synonyms
2,4-Dichloro-5-fluorobenzyl bromide
2,4-Dichloro-5-fluorobenzyl bromide
2,4-二氯-5-氟苯甲基溴
CAS Number
261763-27-3
EC Number
None
MDL Number
MFCD01631381
PubChem SID
160972306
PubChem CID
2774018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0967746  LogD (pH = 7.4) 4.0967746 
Log P 4.0967746  Molar Refractivity 48.7344 cm3
Polarizability 18.66784 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
94°C/1mm expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Lachrymatory expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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