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74331-70-7 molecular structure
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2-ethynyl-1,4-dimethylbenzene

ChemBase ID: 141778
Molecular Formular: C10H10
Molecular Mass: 130.1864
Monoisotopic Mass: 130.07825032
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)C#C)C
Canonical SMILES:
C#Cc1cc(C)ccc1C
InChI:
InChI=1S/C10H10/c1-4-10-7-8(2)5-6-9(10)3/h1,5-7H,2-3H3
InChIKey:
UNUIVBVNLZPXCR-UHFFFAOYSA-N

Cite this record

CBID:141778 http://www.chembase.cn/molecule-141778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-1,4-dimethylbenzene
IUPAC Traditional name
2-ethynyl-1,4-dimethylbenzene
Synonyms
2-Ethynyl-1,4-dimethylbenzene
2-乙炔-1,4-二甲基苯
CAS Number
74331-70-7
MDL Number
MFCD05664209
PubChem SID
24874188
162236012
PubChem CID
15312288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
521116 external link Add to cart Please log in.
Data Source Data ID
PubChem 15312288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.150924  LogD (pH = 7.4) 3.150924 
Log P 3.150924  Molar Refractivity 41.3127 cm3
Polarizability 16.496544 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
193-194 °C(lit.) expand Show data source
Flash Point
-13 °C expand Show data source
8.6 °F expand Show data source
Density
0.914 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5410(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-41 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H318 expand Show data source
GHS Precautionary statements
P210-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
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
HC≡CC6H3(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 521116 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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