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152775-45-6 molecular structure
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4-methoxy-3,5-dimethylbenzonitrile

ChemBase ID: 142181
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
Cc1cc(cc(c1OC)C)C#N
Canonical SMILES:
COc1c(C)cc(cc1C)C#N
InChI:
InChI=1S/C10H11NO/c1-7-4-9(6-11)5-8(2)10(7)12-3/h4-5H,1-3H3
InChIKey:
LOWLIBHYJIAZTN-UHFFFAOYSA-N

Cite this record

CBID:142181 http://www.chembase.cn/molecule-142181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3,5-dimethylbenzonitrile
IUPAC Traditional name
4-methoxy-3,5-dimethylbenzonitrile
Synonyms
3,5-Dimethyl-4-methoxybenzonitrile
3,5-二甲基-4-甲氧基苯甲腈
CAS Number
152775-45-6
MDL Number
MFCD03428544
PubChem SID
24882981
162236411
PubChem CID
14981817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
638811 external link Add to cart Please log in.
Data Source Data ID
PubChem 14981817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6985135  LogD (pH = 7.4) 2.6985135 
Log P 2.6985135  Molar Refractivity 48.3252 cm3
Polarizability 18.206013 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
49-53 °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
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 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
(CH3)2C6H2(OCH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638811 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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