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376646-63-8 molecular structure
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3-(3-bromophenyl)propanenitrile

ChemBase ID: 8925
Molecular Formular: C9H8BrN
Molecular Mass: 210.07052
Monoisotopic Mass: 208.98401126
SMILES and InChIs

SMILES:
N#CCCc1cccc(c1)Br
Canonical SMILES:
N#CCCc1cccc(c1)Br
InChI:
InChI=1S/C9H8BrN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
InChIKey:
DCQWMXLVAOMQAN-UHFFFAOYSA-N

Cite this record

CBID:8925 http://www.chembase.cn/molecule-8925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-bromophenyl)propanenitrile
IUPAC Traditional name
3-(3-bromophenyl)propanenitrile
Synonyms
3-(3-Bromophenyl)propionitrile
3-(3-Bromophenyl)propionitrile
2-(3-Bromophenyl)ethyl cyanide
3-(3-Bromophenyl)propanenitrile
CAS Number
376646-63-8
MDL Number
MFCD01310794
PubChem SID
160972232
PubChem CID
2735610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8822644  LogD (pH = 7.4) 2.8822644 
Log P 2.8822644  Molar Refractivity 48.5687 cm3
Polarizability 18.451824 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)
Boiling Point
113°C/1mm expand Show data source
118°C/1mm expand Show data source
Density
1.42 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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