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22115-41-9 molecular structure
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2-(bromomethyl)benzonitrile

ChemBase ID: 80604
Molecular Formular: C8H6BrN
Molecular Mass: 196.04394
Monoisotopic Mass: 194.9683612
SMILES and InChIs

SMILES:
BrCc1c(cccc1)C#N
Canonical SMILES:
N#Cc1ccccc1CBr
InChI:
InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey:
QGXNHCXKWFNKCG-UHFFFAOYSA-N

Cite this record

CBID:80604 http://www.chembase.cn/molecule-80604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)benzonitrile
IUPAC Traditional name
2-(bromomethyl)benzonitrile
Synonyms
2-Cyanobenzyl bromide
2-(Bromomethyl)benzonitrile 98%
α-Bromo-o-tolunitrile
2-(Bromomethyl)benzonitrile
2-Cyanobenzyl bromide
alpha-Bromo-o-tolunitrile
2-(bromomethyl)benzonitrile
α-溴邻甲基苯甲腈
2-氰基溴苄
2-(溴甲基)苯甲腈
CAS Number
22115-41-9
MDL Number
MFCD00001794
Beilstein Number
742605
PubChem SID
162067724
24848680
PubChem CID
89599

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6020794  LogD (pH = 7.4) 2.6020794 
Log P 2.6020794  Molar Refractivity 44.63 cm3
Polarizability 16.67858 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-73 °C expand Show data source
70-74°C expand Show data source
72-74 °C(lit.) expand Show data source
72-74°C expand Show data source
Boiling Point
111°C/1.5mm expand Show data source
Storage Warning
Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3261 expand Show data source
UN2923 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
20/21/22-34-43 expand Show data source
34 expand Show data source
Safety Statements
24-26-36/37/39-45 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
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H317-H314-H318 expand Show data source
H314 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-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
Purity
≥97% expand Show data source
≥97.0% (GC) expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
BrCH2C6H4CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 144711 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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