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529-19-1 molecular structure
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2-methylbenzonitrile

ChemBase ID: 92316
Molecular Formular: C8H7N
Molecular Mass: 117.14788
Monoisotopic Mass: 117.05784923
SMILES and InChIs

SMILES:
N#Cc1c(cccc1)C
Canonical SMILES:
N#Cc1ccccc1C
InChI:
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
InChIKey:
NWPNXBQSRGKSJB-UHFFFAOYSA-N

Cite this record

CBID:92316 http://www.chembase.cn/molecule-92316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzonitrile
IUPAC Traditional name
2-methylbenzonitrile
Synonyms
o-Tolunitrile
2-Methylbenzonitrile
o-Tolunitrile
2-Cyanotoluene
2-Methylbenzonitrile
2-甲基苯腈
邻甲基苯腈
邻甲苯腈
CAS Number
529-19-1
EC Number
208-451-7
MDL Number
MFCD00001792
Beilstein Number
1857417
Merck Index
149537
PubChem SID
162079014
24889248
PubChem CID
10721

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3427634  LogD (pH = 7.4) 2.3427634 
Log P 2.3427634  Molar Refractivity 36.8208 cm3
Polarizability 13.9448395 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
-13--11 °C expand Show data source
-13--11 °C(lit.) expand Show data source
-14°C expand Show data source
Boiling Point
205 °C(lit.) expand Show data source
205-206°C expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
84°C(183°F) expand Show data source
Density
0.987 expand Show data source
0.989 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5279 expand Show data source
n20/D 1.5279(lit.) expand Show data source
n20/D 1.528 expand Show data source
RTECS
XV0600000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/38-52/53 expand Show data source
38-52/53 expand Show data source
Safety Statements
23-26-37-61 expand Show data source
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H227-H402-H412 expand Show data source
H315-H412 expand Show data source
GHS Precautionary statements
P261-P280G-P273-P305+P351+P338 expand Show data source
P273 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 119776 external link
Packaging
500 g in glass bottle
Sigma Aldrich - 89660 external link
Packaging
250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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