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16004-15-2 molecular structure
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1-(bromomethyl)-4-iodobenzene

ChemBase ID: 52131
Molecular Formular: C7H6BrI
Molecular Mass: 296.93101
Monoisotopic Mass: 295.86976019
SMILES and InChIs

SMILES:
C(c1ccc(cc1)I)Br
Canonical SMILES:
BrCc1ccc(cc1)I
InChI:
InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKey:
BQTRMYJYYNQQGK-UHFFFAOYSA-N

Cite this record

CBID:52131 http://www.chembase.cn/molecule-52131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-iodobenzene
IUPAC Traditional name
1-(bromomethyl)-4-iodobenzene
Synonyms
1-(bromomethyl)-4-iodobenzene
4-Iodobenzyl bromide
4-Iodobenzyl bromide
1-(Bromomethyl)-4-iodobenzene
alpha-Bromo-4-iodotoluene
4-Iodobenzyl bromide 97%
对碘溴苄
4-碘溴苄
CAS Number
16004-15-2
MDL Number
MFCD00209656
Beilstein Number
2325160
PubChem SID
162056894
24873836
PubChem CID
954258

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6749277  LogD (pH = 7.4) 3.6749277 
Log P 3.6749277  Molar Refractivity 52.2709 cm3
Polarizability 20.245703 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
78-82 °C(lit.) expand Show data source
78-82°C expand Show data source
78-82°C expand Show data source
79-81°C expand Show data source
81 - 82°C expand Show data source
Boiling Point
140°C/15mm expand Show data source
140°C/15mm expand Show data source
Hydrophobicity(logP)
4.047 expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
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
false expand Show data source
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 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
IC6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515604 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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