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98-82-8 molecular structure
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propan-2-ylbenzene

ChemBase ID: 107010
Molecular Formular: C9H12
Molecular Mass: 120.19158
Monoisotopic Mass: 120.09390038
SMILES and InChIs

SMILES:
CC(C)c1ccccc1
Canonical SMILES:
CC(c1ccccc1)C
InChI:
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey:
RWGFKTVRMDUZSP-UHFFFAOYSA-N

Cite this record

CBID:107010 http://www.chembase.cn/molecule-107010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-ylbenzene
IUPAC Systematic name
prop-2-ylbenzene
2-phenylpropane
IUPAC Traditional name
cumene
Synonyms
ISOPROPYLBENZENE
i-propylbenzene
isopropylbenzene
Cumene
Cumene
2-Phenylpropane
异丙基苯
枯烯
CAS Number
98-82-8
68936-98-1
EC Number
202-704-5
MDL Number
MFCD00008881
Beilstein Number
1236613
Merck Index
142617
PubChem SID
24862376
24857026
24893103
24857037
162094574
PubChem CID
7406
CHEBI ID
34656
Chemspider ID
7128
KEGG ID
C14396
Unique Ingredient Identifier
8Q54S3XE7K
Wikipedia Title
Cumene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.218255  LogD (pH = 7.4) 3.218255 
Log P 3.218255  Molar Refractivity 40.2488 cm3
Polarizability 15.855417 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)
Solubility
insoluble in water expand Show data source
Apperance
colorless liquid expand Show data source
Melting Point
69 - 73°C expand Show data source
-96 °C(lit.) expand Show data source
-96°C expand Show data source
-96°C expand Show data source
Boiling Point
152°C expand Show data source
152.7°C expand Show data source
152-154 °C(lit.) expand Show data source
152-154°C expand Show data source
Flash Point
31 °C expand Show data source
43 °C expand Show data source
46°C(114°F) expand Show data source
87.8 °F expand Show data source
Auto Ignition Point
797 °F expand Show data source
Density
0.86 g/ml expand Show data source
0.862 g cm-3, liquid expand Show data source
0.864 expand Show data source
0.864 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4910 expand Show data source
n20/D 1.491 expand Show data source
n20/D 1.491(lit.) expand Show data source
Vapor Pressure
8 mmHg ( 20 °C) expand Show data source
9.7 mmHg ( 37.7 °C) expand Show data source
Vapor Density
4.1 (vs air) expand Show data source
Hydrophobicity(logP)
3.569 expand Show data source
Viscosity
0.777 cP at 21 °C expand Show data source
RTECS
GR8575000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1918 expand Show data source
UN1918 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-37-51/53-65 expand Show data source
R:10-37-51/53-65 expand Show data source
R10,R37,R51/53,R65 expand Show data source
Safety Statements
24-37-61-62 expand Show data source
S:24-37-61-62 expand Show data source
S24,S37,S61,S62 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
flammable expand Show data source
Explode Limits
6.5 % expand Show data source
GHS Hazard statements
H226-H304-H335-H411 expand Show data source
H330-H302-H335-H304-H226-H411-H401 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P405-P501A expand Show data source
P261-P273-P301 + P310-P331 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 1918 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H5CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202223 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C87657 external link
Packaging
1, 4 L in glass bottle
Sigma Aldrich - 36698 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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