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16532-79-9 molecular structure
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2-(4-bromophenyl)acetonitrile

ChemBase ID: 73616
Molecular Formular: C8H6BrN
Molecular Mass: 196.04394
Monoisotopic Mass: 194.9683612
SMILES and InChIs

SMILES:
N#CCc1ccc(cc1)Br
Canonical SMILES:
N#CCc1ccc(cc1)Br
InChI:
InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey:
MFHFWRBXPQDZSA-UHFFFAOYSA-N

Cite this record

CBID:73616 http://www.chembase.cn/molecule-73616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)acetonitrile
IUPAC Traditional name
benzeneacetonitrile, 4-bromo-
Synonyms
(4-Bromophenyl)acetonitrile
(p-Bromophenyl)acetonitrile
1-Bromo-4-cyanomethylbenzene
2-(4-Bromophenyl)acetonitrile
4-(Cyanomethyl)bromobenzene
4-Bromobenzeneacetonitrile
4-Bromobenzylnitrile
p-Bromobenzyl Cyanide
NSC 84174
4-Bromophenylacetonitrile
4-Bromobenzyl cyanide
4-Bromophenylacetonitrile
4-BROMOBENZYL CYANIDE
4-溴苯基乙腈
4-溴苄腈
对溴苯乙腈
CAS Number
16532-79-9
EC Number
240-602-2
MDL Number
MFCD00001916
Beilstein Number
1861069
PubChem SID
162038535
24847621
PubChem CID
27914

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.095216  H Acceptors
H Donor LogD (pH = 5.5) 2.4376955 
LogD (pH = 7.4) 2.4376955  Log P 2.4376955 
Molar Refractivity 43.9677 cm3 Polarizability 16.633423 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
45-49°C expand Show data source
47-49 °C(lit.) expand Show data source
47-49°C expand Show data source
Boiling Point
286°C expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
127°C(261°F) expand Show data source
235.4 °F expand Show data source
Density
1.49 expand Show data source
Storage Warning
Toxic/Irritant/Lachrymatory/Light Sensitive expand Show data source
RTECS
AL8090000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3449 expand Show data source
MSDS Link
Download expand Show data source
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
I expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
22-23/24-36/37/38 expand Show data source
Safety Statements
26-27-36/37-45 expand Show data source
26-36/37/39-38 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H315-H319-H335 expand Show data source
H301-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P361-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
BrC6H4CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05215327 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 124664 external link
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - B680210 external link
A chemical model used for the study and analysis of human buccal absorption of pharmaceuticals.A fundamental starting material for organic compound synthesis.

REFERENCES

REFERENCES

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  • • Vora, K., et al.: J. Pharm. Sci., 61, 1785 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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