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85118-01-0 molecular structure
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4-(bromomethyl)-1,2-difluorobenzene

ChemBase ID: 9104
Molecular Formular: C7H5BrF2
Molecular Mass: 207.0154064
Monoisotopic Mass: 205.9542686
SMILES and InChIs

SMILES:
BrCc1cc(c(cc1)F)F
Canonical SMILES:
BrCc1ccc(c(c1)F)F
InChI:
InChI=1S/C7H5BrF2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
InChIKey:
JJIFTOPVKWDHJI-UHFFFAOYSA-N

Cite this record

CBID:9104 http://www.chembase.cn/molecule-9104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-1,2-difluorobenzene
IUPAC Traditional name
4-(bromomethyl)-1,2-difluorobenzene
Synonyms
3,4-Difluorobenzyl bromide 98%
3,4-Difluorobenzyl bromide
alpha-Bromo-3,4-difluorotoluene
α-Bromo-3,4-difluorotoluene
3,4-Difluorobenzyl bromide
4-(bromomethyl)-1,2-difluorobenzene
α-溴-3,4-二氟甲苯
3,4-二氟苄基溴
CAS Number
85118-01-0
EC Number
285-653-1
MDL Number
MFCD00009889
Beilstein Number
742578
PubChem SID
160972411
24856017
PubChem CID
581436

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.031387  LogD (pH = 7.4) 3.031387 
Log P 3.031387  Molar Refractivity 39.3412 cm3
Polarizability 14.543658 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
59-61°C/3.5mm expand Show data source
59-61°C/3.5mm expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
79°C expand Show data source
79°C(174°F) expand Show data source
Density
1.618 expand Show data source
1.618 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.526 expand Show data source
1.5260 expand Show data source
n20/D 1.526(lit.) expand Show data source
Hydrophobicity(logP)
3.14 expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory/Light Sensitive/Keep Cold expand Show data source
IRRITANT, LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN1760 expand Show data source
MSDS Link
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
III expand Show data source
Risk Statements
34 expand Show data source
34-36/37 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
23-26-27-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
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
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 264458 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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