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25268-01-3 molecular structure
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3-(4-methylphenoxy)propanenitrile

ChemBase ID: 145895
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
Cc1ccc(cc1)OCCC#N
Canonical SMILES:
N#CCCOc1ccc(cc1)C
InChI:
InChI=1S/C10H11NO/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,8H2,1H3
InChIKey:
ZELCPEBYDWJHDX-UHFFFAOYSA-N

Cite this record

CBID:145895 http://www.chembase.cn/molecule-145895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenoxy)propanenitrile
IUPAC Traditional name
3-(4-methylphenoxy)propanenitrile
Synonyms
4-Methylphenoxypropionitrile
4-甲苯氧基丙腈
CAS Number
25268-01-3
MDL Number
MFCD00634282
PubChem SID
162240095
24877556
PubChem CID
2063533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
535478 external link Add to cart Please log in.
Data Source Data ID
PubChem 2063533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1019409  LogD (pH = 7.4) 2.1019409 
Log P 2.1019409  Molar Refractivity 47.3257 cm3
Polarizability 18.134527 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-48 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3C6H4O(CH2)2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 535478 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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