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Molecule
ID:76341
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₇Br
Molecular Mass
171.03448
Exact Mass
169.97311222
Charge
0
InChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccccc1
Isomeric Smiles
BrCc1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.7459831
LogD (pH = 7.4)
2.7459831
Log P
2.7459831
Molar Refractivity
38.9084
Polarizability
14.812696
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
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Commercial Catalog
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC name
•
IUPAC Traditional name
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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Wikipedia
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Sigma Aldrich
References
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PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR12905
MP Biomedicals
02152651
Sigma Aldrich
B17905
13250
Chemik
CHB00121
Alfa Aesar
A13535
Academic Data
Wikipedia
Benzyl_bromide
PubChem
7498
Names and Identifiers
Synonyms
alpha-Bromotoluene
(Bromomethyl)benzene
Benzyl bromide
苄基溴
α-Bromotoluene
α-溴甲苯
Benzyl bromide
α-Bromotoluene
溴苄
IUPAC name
(bromomethyl)benzene
IUPAC Traditional name
benzyl bromide
Registration numbers
MDL Number
MFCD00000172
Merck Index
141128
Chemspider ID
13851576
PubChem CID
7498
CAS Number
100-39-0
EC Number
202-847-3
CHEMBL
1085946
Wikipedia Title
Benzyl_bromide
CHEBI ID
59858
Beilstein Number
385801
PubChem SID
162041247
24848056
24891612
Molecule Details
MP Biomedicals
02152651
Useful in amino acid work as an O-protecting reagent.
1 ml = approx. 1.44 g
Wikipedia
Benzyl_bromide
Sigma Aldrich
B17905
Packaging
25, 100, 500 g in glass bottle
13250
Caution
may become turbid on storage
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
Merck Index
•
Chemspider ID
•
PubChem CID
•
CAS Number
•
EC Number
•
CHEMBL
•
Wikipedia Title
•
CHEBI ID
•
Beilstein Number
•
PubChem SID
Properties
Physical Property
Melting Point
-3 to -1°C
Source
-3.9°C
Source
-3--1 °C(lit.)
Source
-4°C
Source
Density
1.438
Source
1.438 g/ml
Source
1.438 g/cm3 at 20 °C
Source
1.438 g/mL at 25 °C(lit.)
Source
1.44 g/mL at 20 °C
Source
Boiling Point
198-199°C
Source
198-199 °C
Source
198-199 °C(lit.)
Source
198-199°C
Source
Flash Point
86°C
Source
86.6°C
Source
86 °C
Source
186.8 °F
Source
87°C(189°F)
Source
Refractive Index
1.5750
Source
n20/D 1.575(lit.)
Source
n20/D 1.576
Source
Vapor Pressure
1 mm Hg at 32.2 °C, 10 mm Hg at 73.4 °C, 40 mm Hg at 104.8 °C, 100 mm Hg at 129.8 °C, 400 mm Hg
Source
Vapor Density
5.8 (vs air)
Source
Safety Information
Storage Warning
Toxic/Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
Source
Moisture Sensitive
Source
Safety Statements
S:
39
Source
39
Source
Hazard Class
6.1
Source
8
Source
1737
Source
UN1737
Source
6.1B
Source
2-8°C, Store Under Nitrogen, Protect from light
Source
R:
36/37/38
Source
36/37/38
Source
TC1
Source
Irritant (Xi)
Download link
Source
Download link
Source
Download link
Source
II
Source
2
Source
156
Source
XS7965000
Source
2X
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
P261
-
P305+P351+P338
Source
P280
-
P305+P351+P338
-
P309
-
P310
Source
H315
-
H319
-
H335
Source
H314
-
H319
-
H335
-
H227
Source
Warning
Source
2
Source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
UN 1737 6.1/PG 2
Source
是
Source
Product Information
Certificate of Analysis
Download link
Source
Linear Formula
C6H5CH2Br
Source
Grade
reagent grade
Source
purum
Source
Impurities
≤0.5% p-bromotoluene
Source
Purity
98%
Source
≥98.0% (GC)
Source
99%
Source
Source
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
UN Number
EU Hazard Identification Number
Storage Condition
Risk Statements
EU Classification
European Hazard Symbols
MSDS Link
Packing Group
Emergency Response Guidebook(ERG) Number
RTECS
Australian Hazchem
GHS Pictograms
GHS Precautionary statements
GHS Hazard statements
GHS Signal Word
German water hazard class
Personal Protective Equipment
RID/ADR
TSCA Listed