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3433-80-5 molecular structure
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1-bromo-2-(bromomethyl)benzene

ChemBase ID: 88936
Molecular Formular: C7H6Br2
Molecular Mass: 249.93054
Monoisotopic Mass: 247.88362419
SMILES and InChIs

SMILES:
BrCc1c(cccc1)Br
Canonical SMILES:
BrCc1ccccc1Br
InChI:
InChI=1S/C7H6Br2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKey:
LZSYGJNFCREHMD-UHFFFAOYSA-N

Cite this record

CBID:88936 http://www.chembase.cn/molecule-88936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(bromomethyl)benzene
IUPAC Traditional name
1-bromo-2-(bromomethyl)benzene
Synonyms
alpha,2-Dibromotoluene
1-Bromo-2-(bromomethyl)benzene
2-Bromobenzyl bromide
α,2-Dibromotoluene
2-Bromobenzyl bromide
α,2-二溴甲苯
2-溴溴苄
2-溴苄溴
CAS Number
3433-80-5
EC Number
222-334-8
MDL Number
MFCD00000173
Beilstein Number
971015
PubChem SID
24850083
24851250
162075828
PubChem CID
76965

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5147357  LogD (pH = 7.4) 3.5147357 
Log P 3.5147357  Molar Refractivity 46.5312 cm3
Polarizability 17.864084 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)
Melting Point
29-32 °C(lit.) expand Show data source
29-32°C expand Show data source
29-32°C expand Show data source
Boiling Point
127-129°C/19mm expand Show data source
129 °C/19 mmHg(lit.) expand Show data source
129°C/19mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Refractive Index
1.6190 expand Show data source
n20/D 1.619(lit.) expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN1759 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
3 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-37 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
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
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
BrC6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 187070 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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