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456-41-7 molecular structure
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1-(bromomethyl)-3-fluorobenzene

ChemBase ID: 7987
Molecular Formular: C7H6BrF
Molecular Mass: 189.0249432
Monoisotopic Mass: 187.96369041
SMILES and InChIs

SMILES:
c1cc(cc(c1)CBr)F
Canonical SMILES:
BrCc1cccc(c1)F
InChI:
InChI=1S/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKey:
SCBZBMXPJYMXRC-UHFFFAOYSA-N

Cite this record

CBID:7987 http://www.chembase.cn/molecule-7987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-fluorobenzene
IUPAC Traditional name
1-(bromomethyl)-3-fluorobenzene
Synonyms
m-Fluorobenzyl bromide
1-(Bromomethyl)-3-fluorobenzene
m-Fluorobenzyl Bromide
α-Bromo-m-fluorotoluene
NSC 91494
α-Bromo-3-fluorotoluene
3-Fluorobenzyl bromide
1-(Bromobenzyl)-3-fluorobenzene
alpha-Bromo-3-fluorotoluene
3-Fluorobenzyl bromide 98%
3-Fluorobenzyl bromide
1-(Bromomethyl)-3-fluorobenzene
3-氟溴苄
间氟溴苄
3-氟苄溴
CAS Number
456-41-7
EC Number
207-263-2
MDL Number
MFCD00000340
Beilstein Number
636503
PubChem SID
24894944
160971294
PubChem CID
68007

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.888685  LogD (pH = 7.4) 2.888685 
Log P 2.888685  Molar Refractivity 39.1248 cm3
Polarizability 14.645308 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
200°C expand Show data source
88 °C/20 mmHg(lit.) expand Show data source
88°C/20mm expand Show data source
Flash Point
143.6 °F expand Show data source
61°C expand Show data source
62 °C expand Show data source
91°C(196°F) expand Show data source
Density
1.541 expand Show data source
1.541 g/mL at 25 °C(lit.) expand Show data source
1.546 expand Show data source
Refractive Index
1.546 expand Show data source
1.5460 expand Show data source
n20/D 1.546(lit.) expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory/Hygroscopic/Moisture Sensitive/Light Sensitive/Keep Cold/Store under Argon expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-36/37 expand Show data source
Safety Statements
23-26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - F7504 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - F588605 external link
3-Fluorobenzyl Bromide is a substituted benzyl bromide used as a reagent in the preparation of wide range of biologically active compounds such as antidiabetic drugs, anti-virals and anti-cancer agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhang, Y. et al.: Eur. J. Med. Chem., 53, 356 (2012)
  • • Wang, L.-J. et al.: Bioorg. Med. Chem. Lett., 22, 3473 (2012)
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PATENTS

PATENTS

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INTERNET

INTERNET

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