1,3-Diisopropylbenzene - CAS 99-62-7

Catalog:	BB042318
Product Name:	1,3-Diisopropylbenzene
CAS:	99-62-7
Synonyms:	1,3-di(propan-2-yl)benzene

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Computed Properties

IUPAC Name:	1,3-di(propan-2-yl)benzene
Description:	1,3-Diisopropylbenzene (CAS# 99-62-7) is a useful research chemical.
Molecular Weight:	162.27
Molecular Formula:	C12H18
Canonical SMILES:	CC(C)C1=CC(=CC=C1)C(C)C
InChI:	InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
InChI Key:	UNEATYXSUBPPKP-UHFFFAOYSA-N
Boiling Point:	203 °C
Melting Point:	-63 °C
Purity:	95 %
Density:	0.856 g/mL at 25 °C (lit.)
Appearance:	Clear colourless liquid
MDL:	MFCD00008889
LogP:	3.93340
Vapor Pressure:	0.39 [mmHg]

Publication Number	Title	Priority Date
US-2015344392-A1	Method of preparing z-alkene-containing insect pheromones	20140529
US-9181164-B1	Method of preparing Z-alkene-containing insect pheromones	20140529
EP-2949656-A1	Cyclic bent allene metal complexes	20140527
WO-2015179964-A1	Cyclic bent allene metal complexes	20140527
WO-2015169962-A1	Benzimidazole derivatives	20140509

PMID	Publication Date	Title	Journal
23098074	20121105	Preparation of a diphosphine with persistent phosphinyl radical character in solution: characterization, reactivity with O2, S8, Se, Te, and P4, and electronic structure calculations	Inorganic chemistry
22933046	20121011	An N-heterocyclic carbene adduct of diatomic tin, :Sn=Sn:	Chemical communications (Cambridge, England)
23002805	20121003	Radically enhanced molecular switches	Journal of the American Chemical Society
22391667	20120814	Solvent and substituent effects on aggregation constants of perylene bisimide π-stacks--a linear free energy relationship analysis	Organic & biomolecular chemistry
22680620	20120718	A theoretical study of an unusual Y-shaped three-coordinate Pt complex: Pt(0) σ-disilane complex or Pt(II) disilyl complex?	Journal of the American Chemical Society

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GHS Hazard Statement:	H335 (91.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P201, P202, P261, P271, P273, P281, P304+P340, P308+P313, P312, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.140850574
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.140850574
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8