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42872-74-2 molecular structure
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3-bromo-4-methylbenzonitrile

ChemBase ID: 21379
Molecular Formular: C8H6BrN
Molecular Mass: 196.04394
Monoisotopic Mass: 194.9683612
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)C)Br
Canonical SMILES:
N#Cc1ccc(c(c1)Br)C
InChI:
InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey:
VXUMRYMTYKDWMO-UHFFFAOYSA-N

Cite this record

CBID:21379 http://www.chembase.cn/molecule-21379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-methylbenzonitrile
IUPAC Traditional name
3-bromo-4-methylbenzonitrile
Synonyms
2-Bromo-4-cyanotoluene
3-Bromo-p-tolunitrile
3-Bromo-4-methylbenzonitrile 98%
3-Bromo-4-methylbenzonitrile
3-Bromo-4-methylbenzonitrile
3-溴-4-甲基苯甲腈
CAS Number
42872-74-2
MDL Number
MFCD06797818
PubChem SID
160984686
24883190
PubChem CID
14004840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.111516  LogD (pH = 7.4) 3.111516 
Log P 3.111516  Molar Refractivity 44.4436 cm3
Polarizability 16.701588 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
39-43°C expand Show data source
39-43°C expand Show data source
41 - 45°C expand Show data source
41-45 °C(lit.) expand Show data source
41-45°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Hydrophobicity(logP)
2.937 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
Toxic/Harmful/Irritant/Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H3(Br)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642398 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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