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2046-18-6 molecular structure
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4-phenylbutanenitrile

ChemBase ID: 110866
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
N#CCCCc1ccccc1
Canonical SMILES:
N#CCCCc1ccccc1
InChI:
InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
InChIKey:
ICMVGKQFVMTRLB-UHFFFAOYSA-N

Cite this record

CBID:110866 http://www.chembase.cn/molecule-110866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylbutanenitrile
IUPAC Traditional name
G-phenylpropylcyanide
Synonyms
4-Phenylbutyronitrile
4-phenylbutanenitrile
γ-PHENYLBUTYRONITRILE
4-苯基丁腈
4-苯丁腈
CAS Number
2046-18-6
EC Number
218-068-7
MDL Number
MFCD00001973
Beilstein Number
2043002
PubChem SID
24850349
162096219
PubChem CID
74897

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5580802  LogD (pH = 7.4) 2.5580802 
Log P 2.5580802  Molar Refractivity 45.5469 cm3
Polarizability 17.563587 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
141 - 143°C expand Show data source
Boiling Point
129-131°C/10mm expand Show data source
97-99 °C/1.7 mmHg(lit.) expand Show data source
Flash Point
105°C(221°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.973 g/mL at 25 °C(lit.) expand Show data source
0.976 expand Show data source
Refractive Index
1.5143 expand Show data source
n20/D 1.5143(lit.) expand Show data source
Hydrophobicity(logP)
2.082 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 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
23-36/37 expand Show data source
37/39 expand Show data source
TSCA Listed
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-H315-H319-H332-H335 expand Show data source
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5(CH2)3CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216688 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 171530 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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